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1-(2-Chlorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid
ID: ALA4470159
Chembl Id: CHEMBL4470159
Cas Number: 1267686-00-9
PubChem CID: 21282634
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O2
Molecular Weight: 237.65
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)c1cn(Cc2ccccc2Cl)nn1
Standard InChI: InChI=1S/C10H8ClN3O2/c11-8-4-2-1-3-7(8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
Standard InChI Key: TVDRLUFPNNVBEC-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Calculated Properties
Molecular Weight: 237.65 | Molecular Weight (Monoisotopic): 237.0305 | AlogP: 1.68 | #Rotatable Bonds: 3 |
Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: -1.08 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.88 | Np Likeness Score: -2.28 |
References
1. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP.. (2019) Synthesis and evaluation of novel purple acid phosphatase inhibitors., 10 (1): [PMID:30774855] [10.1039/C8MD00491A] |