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ID: ALA3977587
Max Phase: Preclinical
Molecular Formula: C23H20Cl2IN3O8
Molecular Weight: 664.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1I)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C23H20Cl2IN3O8/c1-11(27-21(34)22(35)28-15-8-3-2-7-14(15)26)20(33)29-16(9-18(31)32)17(30)10-37-23(36)19-12(24)5-4-6-13(19)25/h2-8,11,16H,9-10H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,31,32)/t11-,16-/m0/s1
Standard InChI Key: FOBVNTSMOHZMIV-ZBEGNZNMSA-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
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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: 664.24 | Molecular Weight (Monoisotopic): 662.9672 | AlogP: 2.43 | #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: 3.60 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -0.91 |
References
| 1. (2007) C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, |
Source
Source(1):