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ID: ALA3673266
Max Phase: Preclinical
Molecular Formula: C40H43N5O11S
Molecular Weight: 801.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
Standard InChI: InChI=1S/C40H43N5O11S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-57(54,55)30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32+,33+,36+/m1/s1
Standard InChI Key: CPFXCSLAAJOPLW-NQKMJEHBSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP7 Tchem Caspase-7 (3146 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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CASP5 Tchem Caspase-5 (109 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: 801.88 | Molecular Weight (Monoisotopic): 801.2680 | AlogP: 3.12 | #Rotatable Bonds: 19 |
| Polar Surface Area: 247.26 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 4.33 | CX LogP: 1.93 | CX LogD: -3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.08 | Np Likeness Score: -0.12 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):