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ID: ALA178280
Max Phase: Preclinical
Molecular Formula: C24H28N6O6S
Molecular Weight: 528.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
Standard InChI: InChI=1S/C24H28N6O6S/c1-3-18(30-10-9-25-22(24(30)35)26-12-20-27-15(2)36-29-20)23(34)28-17(11-21(32)33)19(31)14-37-13-16-7-5-4-6-8-16/h4-10,17-18H,3,11-14H2,1-2H3,(H,25,26)(H,28,34)(H,32,33)/t17-,18?/m0/s1
Standard InChI Key: VBXOCZFAWPHIJQ-ZENAZSQFSA-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: 528.59 | Molecular Weight (Monoisotopic): 528.1791 | AlogP: 1.96 | #Rotatable Bonds: 14 |
| Polar Surface Area: 169.31 | Molecular Species: ACID | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.45 | CX LogP: 1.68 | CX LogD: -1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.25 |
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):