Natural Product (NP) Details
| General Information of the NP (ID: NP6651) | |||||
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| Name |
Caspofungin acetate
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| Synonyms |
Caspofungin acetate; Cancidas; caspofungin diacetate; 179463-17-3; Cancidas (TN); Caspofungin (Acetate); acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide; SCHEMBL149293; CHEMBL4297142; Caspofungin acetate (JAN/USAN); C56H96N10O19; MFCD08141839; AKOS025401982; AC-27763; Y1176; D02501; W-5367; 463C173
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| Species Origin | Glarea lozoyensis ... | Click to Show/Hide | |||
| Glarea lozoyensis | |||||
| Disease | Fungal infection [ICD-11: 1F29-1F2F] | Phase 3 | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-5.93
MDCK Permeability
-5.34
PAMPA
-
HIA
+++
Distribution
VDss
-0.243
PPB
64.1%
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
1.456
T1/2
2.358
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 |
C56H96N10O19
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| PubChem CID | |||||
| Canonical SMILES |
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O
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| InChI |
1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
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| InChIKey |
OGUJBRYAAJYXQP-LLXMLGLCSA-N
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| CAS Number |
CAS 179463-17-3
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| 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 | ||||||
| Amphotericin B | Fungal infection | 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 | For a xenograft model, mice were rendered diabetic with a single intraperitoneal injection of 210 mg of streptozocin per kg of body weight. | |||||
| Experimental
Result(s) |
Combination therapy improved survival compared to that of mice given monotherapy and that of untreated controls (P < 0.05) but did not improve organ clearance. | |||||
