| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA562891
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O3S
Molecular Weight: 374.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1
Standard InChI: InChI=1S/C18H15ClN2O3S/c1-12-2-4-13(5-3-12)16(22)11-25-18-21-20-17(24-18)10-23-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3
Standard InChI Key: VNLMFXZWGFBMJJ-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Associated Targets(non-human)
Carboxypeptidase B 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Carboxypeptidase A1 174 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 374.85 | Molecular Weight (Monoisotopic): 374.0492 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -2.14 |
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):