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ID: ALA181775
Max Phase: Preclinical
Molecular Formula: C28H29N5O5S2
Molecular Weight: 579.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
Standard InChI: InChI=1S/C28H29N5O5S2/c1-3-22(27(37)32-20(14-25(35)36)23(34)16-39-15-18-7-5-4-6-8-18)33-12-11-29-26(28(33)38)31-19-9-10-24-21(13-19)30-17(2)40-24/h4-13,20,22H,3,14-16H2,1-2H3,(H,29,31)(H,32,37)(H,35,36)/t20-,22?/m0/s1
Standard InChI Key: SCZQZYJOIBQIGS-AIBWNMTMSA-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: 579.70 | Molecular Weight (Monoisotopic): 579.1610 | AlogP: 4.32 | #Rotatable Bonds: 13 |
| Polar Surface Area: 143.28 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.70 | CX LogP: 2.94 | CX LogD: 0.35 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.28 |
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):