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ID: ALA3673268
Max Phase: Preclinical
Molecular Formula: C46H62N6O12S
Molecular Weight: 923.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)N1CCOCC1)CC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C46H62N6O12S/c1-30(2)40(43(57)48-34(27-38(53)63-45(3,4)5)20-25-65(59,60)52-21-23-61-24-22-52)51-42(56)36(26-33-19-18-32-16-12-13-17-35(32)47-33)49-41(55)37(28-39(54)64-46(6,7)8)50-44(58)62-29-31-14-10-9-11-15-31/h9-20,25,30,34,36-37,40H,21-24,26-29H2,1-8H3,(H,48,57)(H,49,55)(H,50,58)(H,51,56)/b25-20+/t34-,36+,37+,40+/m1/s1
Standard InChI Key: GVTFGSNZLNVNEH-GSIBMNKWSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP5 Tchem Caspase-5 (109 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 923.10 | Molecular Weight (Monoisotopic): 922.4146 | AlogP: 3.82 | #Rotatable Bonds: 19 |
| Polar Surface Area: 237.73 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 3.92 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 65 | QED Weighted: 0.10 | Np Likeness Score: -0.40 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):