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(6-Bromoimidazo[1,2-a]pyridin-3-yl)(4-(dimethylamino)-2-((4-methoxyphenyl)amino)-thiazole-5-yl)methanone ID: ALA4215065
Chembl Id: CHEMBL4215065
PubChem CID: 145974861
Max Phase: Preclinical
Molecular Formula: C20H18BrN5O2S
Molecular Weight: 472.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccc(Br)cn34)s2)cc1
Standard InChI: InChI=1S/C20H18BrN5O2S/c1-25(2)19-18(17(27)15-10-22-16-9-4-12(21)11-26(15)16)29-20(24-19)23-13-5-7-14(28-3)8-6-13/h4-11H,1-3H3,(H,23,24)
Standard InChI Key: BYXWJHSQGHLLNF-UHFFFAOYSA-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: 472.37Molecular Weight (Monoisotopic): 471.0365AlogP: 4.60#Rotatable Bonds: 6Polar Surface Area: 71.76Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.36CX Basic pKa: 4.47CX LogP: 4.37CX LogD: 4.37Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -1.75
References 1. Vasu KK, Digwal CS, Pandya AN, Pandya DH, Sharma JA, Patel S, Agarwal M.. (2017) Imidazo[1,2-a]pyridines linked with thiazoles/thiophene motif through keto spacer as potential cytotoxic agents and NF-κB inhibitors., 27 (24): [PMID:29138027 ] [10.1016/j.bmcl.2017.10.060 ]