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(S)-5-(2-(4-((3-cyclopropylbenzo[b]thiophen-5-yl)methoxy)phenyl)pent-3-ynyl)-1H-tetrazole ID: ALA4218822
Chembl Id: CHEMBL4218822
PubChem CID: 131986162
Max Phase: Preclinical
Molecular Formula: C24H22N4OS
Molecular Weight: 414.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(C4CC4)c3c2)cc1
Standard InChI: InChI=1S/C24H22N4OS/c1-2-3-19(13-24-25-27-28-26-24)17-7-9-20(10-8-17)29-14-16-4-11-23-21(12-16)22(15-30-23)18-5-6-18/h4,7-12,15,18-19H,5-6,13-14H2,1H3,(H,25,26,27,28)/t19-/m0/s1
Standard InChI Key: PNVLZSPKAVDGFN-IBGZPJMESA-N
Associated Targets(Human) Associated Targets(non-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: 414.53Molecular Weight (Monoisotopic): 414.1514AlogP: 5.22#Rotatable Bonds: 7Polar Surface Area: 63.69Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.97CX Basic pKa: ┄CX LogP: 5.62CX LogD: 4.06Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.42Np Likeness Score: -0.96
References 1. Huang H, Winters MP, Meegalla SK, Arnoult E, Paul Lee S, Zhao S, Martin T, Rady B, Liu J, Towers M, Otieno M, Xu F, Lim HK, Silva J, Pocai A, Player MR.. (2018) Discovery of novel benzo[b]thiophene tetrazoles as non-carboxylate GPR40 agonists., 28 (3): [PMID:29258772 ] [10.1016/j.bmcl.2017.12.022 ]