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ID: ALA359643
Max Phase: Preclinical
Molecular Formula: C24H32N4O6S
Molecular Weight: 504.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
Standard InChI: InChI=1S/C24H32N4O6S/c1-3-19(28-12-11-26-22(24(28)33)25-10-7-13-34-2)23(32)27-18(14-21(30)31)20(29)16-35-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,18-19H,3,7,10,13-16H2,1-2H3,(H,25,26)(H,27,32)(H,30,31)/t18-,19?/m0/s1
Standard InChI Key: HIBILFREOVFCHQ-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: 504.61 | Molecular Weight (Monoisotopic): 504.2043 | AlogP: 2.10 | #Rotatable Bonds: 16 |
| Polar Surface Area: 139.62 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.04 | CX Basic pKa: 5.11 | CX LogP: -0.06 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.84 |
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):