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5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-(4-(pyridin-3-yl)phenyl)thiophene-2-carboxamide ID: ALA4848507
Chembl Id: CHEMBL4848507
PubChem CID: 164617763
Max Phase: Preclinical
Molecular Formula: C22H20N4OS
Molecular Weight: 388.50
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(-c4cccnc4)cc3)s2)n1
Standard InChI: InChI=1S/C22H20N4OS/c1-15-12-16(2)26(25-15)14-20-9-10-21(28-20)22(27)24-19-7-5-17(6-8-19)18-4-3-11-23-13-18/h3-13H,14H2,1-2H3,(H,24,27)
Standard InChI Key: SATPWKMQYADNSO-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 388.50Molecular Weight (Monoisotopic): 388.1358AlogP: 4.92#Rotatable Bonds: 5Polar Surface Area: 59.81Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.75CX LogP: 4.02CX LogD: 4.02Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.53Np Likeness Score: -2.42
References 1. Li Z, Cai G, Fang F, Li W, Fan M, Lian J, Qiu Y, Xu X, Lv X, Li Y, Zheng R, Wang Y, Li Z, Zhang G, Liu Z, Huang Z, Zhang L.. (2021) Discovery of Novel and Potent N -Methyl-d-aspartate Receptor Positive Allosteric Modulators with Antidepressant-like Activity in Rodent Models., 64 (9.0): [PMID:33934604 ] [10.1021/acs.jmedchem.0c02018 ]