| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA551268
Max Phase: Preclinical
Molecular Formula: C20H18N2OS
Molecular Weight: 334.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1CC1)N(Cc1ccccc1)c1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C20H18N2OS/c23-19(17-11-12-17)22(13-15-7-3-1-4-8-15)20-21-18(14-24-20)16-9-5-2-6-10-16/h1-10,14,17H,11-13H2
Standard InChI Key: FOINHSCTYXGAIY-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: 334.44 | Molecular Weight (Monoisotopic): 334.1140 | AlogP: 4.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -1.79 |
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):