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ID: ALA3944828
Max Phase: Preclinical
Molecular Formula: C27H27Cl2N3O8
Molecular Weight: 592.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)Nc1cccc2c1CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C27H27Cl2N3O8/c1-14(30-25(37)26(38)31-19-11-4-7-15-6-2-3-8-16(15)19)24(36)32-20(12-22(34)35)21(33)13-40-27(39)23-17(28)9-5-10-18(23)29/h4-5,7,9-11,14,20H,2-3,6,8,12-13H2,1H3,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/t14-,20-/m0/s1
Standard InChI Key: WAEPNLVCPPIQJQ-XOBRGWDASA-N
Associated Targets(Human)
Caspase-3 3632 Activities
Caspase-6 1213 Activities
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Caspase-8 1006 Activities
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Associated Targets(non-human)
Caspase-1 361 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 592.43 | Molecular Weight (Monoisotopic): 591.1175 | AlogP: 2.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 167.97 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.78 |
References
| 1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source
Source(1):