Drug Details

General Information of the Drug (ID: DR0944)
Name
Nelfinavir
Synonyms
nelfinavir; 159989-64-7; Viracept; AG-1343; UNII-HO3OGH5D7I; Nelfinavir free base; C32H45N3O4S; Viracept (TN); HO3OGH5D7I; CHEBI:7496; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; 159989-65-8; 159989-64-7 (free base); 1UN; 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE; NLF; Nelfinavir [INN:BAN]; NFV; CHEMBL1205; (3S,4aS,8aS)-N-(tert-Butyl)-2-((2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzamido)-4-(phenylthio)butyl)decahydroisoquinoline-3-carboxamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide; 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-((2R,3R)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S,4aS,8aS)-; 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-; Nelfinavir (INN); SMR000596515; NSC722664; NCGC00090782-03; NELFINAVIR MESYLATE AG1343; Met-SDF-1.beta. & Nelfinavir; 1ohr; (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide; CHEMBL584; BIDD:PXR0143; SCHEMBL38218; MLS001195634; MLS001304729; N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-; BIDD:GT0395; DTXSID5035080; GTPL11090; HMS2232I04; Met-Stromal Cell-derived Factor-1.beta. (Human) & Nelfinavir; ZINC3833846; BDBM50061306; NSC747167; AKOS000280862; AM84529; CS-0677; DB00220; NSC 747167; NSC-747167; MRF-0000208; NCGC00090782-04; NCGC00090782-05; NCGC00090782-17; 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-, (3S-(2-(2S*,3S*),3-alpha,4a-beta,8a-beta))-; AC-20032; AS-75258; HY-15287; 89N647; C07257; D08259; AB00698259-15; A810096; Q423366; (3S, 4aS, 8aS)-2-[(2R, 3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide; (3S, 4aS, 8aS)-2-[(2R, 3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide; (3S,4abeta,8abeta)-N-tert-Butyl-2-[(2R,3R)-2-hydroxy-3-(2-methyl-3-hydroxybenzoylamino)-4-(phenylthio)butyl]decahydroisoquinoline-3alpha-carboxamide; (3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenylsulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide; compound with methanesulfonic acid; (3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-(3-hydroxy-2-methylbenzoylamino)-4-phenylthiobutyl]decahydroisoquinoline-3-carboxylic acid t-butylamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide; 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2- [(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-; 3-Isoquinolinecarboxamide,1-dimethyl ethyl)decahydro-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, (3S,4aS,8aS)-; 3-Isoquinolinecarboxamide,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylthio)butyl]-, [3S-[2(2S*,3S*),3.alpha.,4a.beta.,8a.beta.]]-
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Molecular Type
Small molecule
Disease Colorectal cancer [ICD-11: 2B91] Phase 2 [1]
Structure
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2D MOL

3D MOL

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Formula
C32H45N3O4S
PubChem CID
64143
Canonical SMILES
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
InChI
1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
CAS Number
CAS 159989-64-7
ChEBI ID
CHEBI:7496
DrugBank ID
DB00220
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Natural Product(s) Able to Enhance the Efficacy of This Drug
          Metformin      Galega officinalis     Click to Show/Hide the Molecular Data of This NP
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Up-regulation Expression CDKN1A  Molecule Info 
Pathway MAP
Down-regulation Expression PIK3CB  Molecule Info 
Pathway MAP
Up-regulation Expression TP53  Molecule Info 
Pathway MAP
                    In-vitro Model HeLa CVCL_0030 Endocervical adenocarcinoma Homo sapiens
SiHa CVCL_0032 Cervical squamous cell carcinoma Homo sapiens
Ca Ski CVCL_1100 Cervical squamous cell carcinoma Homo sapiens
                    In-vivo Model Cervical cancer cell xenograft in vivo in nude mice were used in this study.
                    Experimental
                    Result(s)		 Combining metformin and nelfinavir exhibits synergistic effects against the growth of human cervical cancer cells and xenograft in nude mice.
Target and Pathway
Target(s) Bacterial DNA gyrase A (Bact gyrA)  Molecule Info  [3]
Bacterial DNA gyrase B (Bact gyrB)  Molecule Info  [3]
References
Reference 1 ClinicalTrials.gov (NCT00704600) Nelfinavir, a Phase I/Phase II Rectal Cancer Study
Reference 2 Combining metformin and nelfinavir exhibits synergistic effects against the growth of human cervical cancer cells and xenograft in nude mice. Sci Rep. 2017 Mar 2;7:43373.
Reference 3 Impact of marbofloxacin administration on the emergence of marbofloxacin-resistant E. coli in faecal flora of goats and elucidation of molecular basis of resistance. J Glob Antimicrob Resist. 2020 Jun;21:116-123.
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