| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA550865
Max Phase: Preclinical
Molecular Formula: C20H21N3O2S
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1
Standard InChI: InChI=1S/C20H21N3O2S/c1-15-6-5-9-16(12-15)10-11-18-21-22-20(26-14-19(24)25)23(18)13-17-7-3-2-4-8-17/h2-9,12H,10-11,13-14H2,1H3,(H,24,25)
Standard InChI Key: MDMVPCRIAADUHD-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 |
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Properties
| Molecular Weight: 367.47 | Molecular Weight (Monoisotopic): 367.1354 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 2.08 | CX LogP: 4.12 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -1.73 |
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):