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ID: ALA181948
Max Phase: Preclinical
Molecular Formula: C24H29N7O5S
Molecular Weight: 527.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O
Standard InChI: InChI=1S/C24H29N7O5S/c1-2-19(31-11-9-27-22(24(31)36)26-8-10-30-16-25-15-28-30)23(35)29-18(12-21(33)34)20(32)14-37-13-17-6-4-3-5-7-17/h3-7,9,11,15-16,18-19H,2,8,10,12-14H2,1H3,(H,26,27)(H,29,35)(H,33,34)/t18-,19?/m0/s1
Standard InChI Key: GCDOZFZRBUNMDE-OYKVQYDMSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP3 Tchem Caspase-3 (3632 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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NT2 (89 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: 527.61 | Molecular Weight (Monoisotopic): 527.1951 | AlogP: 1.36 | #Rotatable Bonds: 15 |
| Polar Surface Area: 161.10 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 4.78 | CX LogP: -0.29 | CX LogD: -2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.23 |
References
| 1. Han Y, Giroux A, Colucci J, Bayly CI, Mckay DJ, Roy S, Xanthoudakis S, Vaillancourt J, Rasper DM, Tam J, Tawa P, Nicholson DW, Zamboni RJ.. (2005) Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors., 15 (4): [PMID:15686936] [10.1016/j.bmcl.2004.12.006] |
Source
Source(1):