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ID: ALA3673264
Max Phase: Preclinical
Molecular Formula: C34H42N4O11S
Molecular Weight: 714.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Standard InChI: InChI=1S/C34H42N4O11S/c1-20(2)29(32(44)35-25(17-27(39)40)13-14-50(3,47)48)37-33(45)30(24-15-22-11-7-8-12-23(22)16-24)38-31(43)26(18-28(41)42)36-34(46)49-19-21-9-5-4-6-10-21/h4-14,20,24-26,29-30H,15-19H2,1-3H3,(H,35,44)(H,36,46)(H,37,45)(H,38,43)(H,39,40)(H,41,42)/b14-13+/t25-,26+,29+,30+/m1/s1
Standard InChI Key: UPNDCXMMARFRPM-RNDACTHJSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP9 Tchem Caspase-9 (154 Activities)
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CASP7 Tchem Caspase-7 (3146 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: 714.79 | Molecular Weight (Monoisotopic): 714.2571 | AlogP: 1.31 | #Rotatable Bonds: 17 |
| Polar Surface Area: 234.37 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 1.07 | CX LogD: -5.32 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.14 | Np Likeness Score: 0.22 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):