The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-[2'-(1H-Tetrazol-5-yl)-biphenyl-4-ylmethylsulfanyl]-2-trichloromethyl-quinazoline ID: ALA2349297
Chembl Id: CHEMBL2349297
PubChem CID: 71584099
Max Phase: Preclinical
Molecular Formula: C23H15Cl3N6S
Molecular Weight: 513.84
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: ClC(Cl)(Cl)c1nc(SCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C23H15Cl3N6S/c24-23(25,26)22-27-19-8-4-3-7-18(19)21(28-22)33-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20-29-31-32-30-20/h1-12H,13H2,(H,29,30,31,32)
Standard InChI Key: GVNHUCZFMUVWNR-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 513.84Molecular Weight (Monoisotopic): 512.0144AlogP: 6.60#Rotatable Bonds: 5Polar Surface Area: 80.24Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.23CX Basic pKa: 0.97CX LogP: 7.56CX LogD: 6.02Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.16Np Likeness Score: -1.39
References 1. Sánchez AI, Martínez-Barrasa V, Burgos C, Vaquero JJ, Alvarez-Builla J, Terricabras E, Segarra V.. (2013) Synthesis and evaluation of quinazoline derivatives as phosphodiesterase 7 inhibitors., 21 (8): [PMID:23454131 ] [10.1016/j.bmc.2013.01.067 ]