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ID: ALA361613
Max Phase: Preclinical
Molecular Formula: C25H28N4O5S2
Molecular Weight: 528.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
Standard InChI: InChI=1S/C25H28N4O5S2/c1-2-20(29-11-10-26-23(25(29)34)27-14-18-9-6-12-36-18)24(33)28-19(13-22(31)32)21(30)16-35-15-17-7-4-3-5-8-17/h3-12,19-20H,2,13-16H2,1H3,(H,26,27)(H,28,33)(H,31,32)/t19-,20?/m0/s1
Standard InChI Key: DONUNLOVYIQJNS-XJDOXCRVSA-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: 528.66 | Molecular Weight (Monoisotopic): 528.1501 | AlogP: 3.33 | #Rotatable Bonds: 14 |
| Polar Surface Area: 130.39 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 4.46 | CX LogP: 2.11 | CX LogD: -0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.26 |
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):