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ID: ALA561935
Max Phase: Preclinical
Molecular Formula: C15H14N4OS2
Molecular Weight: 330.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1
Standard InChI: InChI=1S/C15H14N4OS2/c16-13(20)10-22-15-18-17-14(12-7-4-8-21-12)19(15)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,16,20)
Standard InChI Key: CVKKOKLNCJLUEW-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 |
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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: 330.44 | Molecular Weight (Monoisotopic): 330.0609 | AlogP: 2.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.76 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -2.73 |
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):