| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA563825
Max Phase: Preclinical
Molecular Formula: C20H16ClN3O3S3
Molecular Weight: 478.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCc1cccs1)c1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1
Standard InChI: InChI=1S/C20H16ClN3O3S3/c21-18-6-2-1-4-15(18)13-29-20-24-23-19(27-20)14-7-9-17(10-8-14)30(25,26)22-12-16-5-3-11-28-16/h1-11,22H,12-13H2
Standard InChI Key: ASJIAILLRMGHSE-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: 478.02 | Molecular Weight (Monoisotopic): 477.0042 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.73 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -2.67 |
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):