Natural Product (NP) Details
| General Information of the NP (ID: NP0996) | |||||
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| Name |
Bucillamine
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| Synonyms |
bucillamine; 65002-17-7; Tiobutarit; Rimatil; N-(2-Mercapto-2-methylpropionyl)-L-cysteine; UNII-R80LRA5WTF; De-019; N-(2-Mercapto-2-methylpropanoyl)-L-cysteine; R80LRA5WTF; N-(2-Mercapto-2-methyl-1-oxopropyl)-L-cysteine; (R)-3-mercapto-2-(2-mercapto-2-methylpropanamido)propanoic acid; CHEMBL80830; L-CYSTEINE, N-(2-MERCAPTO-2-METHYL-1-OXOPROPYL)-; Thiobutarit; DSSTox_CID_28513; DSSTox_RID_82785; DSSTox_GSID_48587; Bucilamina; Bucillaminum; (R)-3-Mercapto-2-(2-mercapto-2-methylpropanamido)-propanoic acid; CAS-65002-17-7; Bucilamina [Spanish]; Bucillaminum [Latin]; (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid; Bucillamine [INN:JAN]; C7H13NO3S2; CCRIS 5260; SA96; N-(2-Mercaptoisobutyryl)cysteine; SA-96; NCGC00182062-02; NCGC00183271-01; Bucilant (TN); N-(2-Mercaptoisobutyryl)-L-cysteine; Bucillamine (JP17/INN); MLS006010100; SCHEMBL121965; DTXSID2048587; CHEBI:31312; ZINC20222; QCR-239; BCP12127; Tox21_112916; Tox21_113147; BDBM50406934; MFCD00867570; RB3025; AKOS015841445; AKOS015895462; AM62722; DB12160; KS-1449; AC-32465; K055; SMR004701240; AB0007152; D01809; 002B177; A834941; SR-01000883966; Q-101254; Q4982752; SR-01000883966-1; (2R)-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid; (2R)-3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid
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| Species Origin | Homo sapiens ... | Click to Show/Hide | |||
| Homo sapiens | |||||
| Indolmycin (Streptomyces griseus ) | |||||
| Disease | Immune system disease [ICD-11: 4A01-4B41] | Approved | [1] | ||
| Mycobacterium tuberculosis [ICD-11: XN1N2] | Investigative | ||||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-5.481
MDCK Permeability
-5.131
PAMPA
+++
HIA
- -
Distribution
VDss
0.145
PPB
70.4%
BBB
- - -
Metabolism
CYP1A2 inhibitor
- - -
CYP1A2 substrate
- - -
CYP2C19 inhibitor
- - -
CYP2C19 substrate
- - -
CYP2C9 inhibitor
- - -
CYP2C9 substrate
- - -
CYP2D6 inhibitor
- - -
CYP2D6 substrate
- -
CYP3A4 inhibitor
- - -
CYP3A4 substrate
- - -
CYP2B6 inhibitor
- - -
CYP2B6 substrate
- - -
CYP2C8 inhibitor
- - -
HLM Stability
- - -
Excretion
CLplasma
3.223
T1/2
1.504
Toxicity
DILI
++
Rat Oral Acute Toxicity
- - -
FDAMDD
- - -
Respiratory
++
Human Hepatotoxicity
++
Ototoxicity
+
Drug-induced Nephrotoxicity
+++
Drug-induced Neurotoxicity
- - -
Hematotoxicity
++
Genotoxicity
+++
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C7H13NO3S2
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| PubChem CID | |||||
| Canonical SMILES |
CC(C)(C(=O)NC(CS)C(=O)O)S
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| InChI |
1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
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| InChIKey |
VUAFHZCUKUDDBC-BYPYZUCNSA-N
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| CAS Number |
CAS 65002-17-7
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| ChEBI ID | |||||
| TTD Drug ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Salazosulfapyridine + Methotrexate | Click to Show/Hide the Molecular Data of This Drug | |||||
| 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
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| In-vivo Model | Clinical Trial | |||||
| Experimental
Result(s) |
The triple DMARD combination therapy provided a new treatment option for those patients for whom treatment with biologics is difficult. | |||||
