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ID: ALA563744
Max Phase: Preclinical
Molecular Formula: C18H17N3O3S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
Standard InChI: InChI=1S/C18H17N3O3S/c1-24-16(23)12-25-18-20-19-17(14-9-5-6-10-15(14)22)21(18)11-13-7-3-2-4-8-13/h2-10,22H,11-12H2,1H3
Standard InChI Key: XMAUGNDRSGSXCW-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Associated Targets(non-human)
Carboxypeptidase B 26 Activities
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Carboxypeptidase A1 174 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 |
|---|
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: 355.42 | Molecular Weight (Monoisotopic): 355.0991 | AlogP: 2.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.94 | CX Basic pKa: 1.05 | CX LogP: 3.19 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.51 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
Source
Source(1):