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4-((4-(7-Methoxyimidazo[1,2-a]pyridin-8-yl)-1,4-diazepan-1-yl)-methyl)-2-phenylthiazole ID: ALA4105264
Chembl Id: CHEMBL4105264
PubChem CID: 137658328
Max Phase: Preclinical
Molecular Formula: C23H25N5OS
Molecular Weight: 419.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccn2ccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
Standard InChI: InChI=1S/C23H25N5OS/c1-29-20-8-12-28-13-9-24-22(28)21(20)27-11-5-10-26(14-15-27)16-19-17-30-23(25-19)18-6-3-2-4-7-18/h2-4,6-9,12-13,17H,5,10-11,14-16H2,1H3
Standard InChI Key: CNRBXOFDXDTGLD-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: 419.55Molecular Weight (Monoisotopic): 419.1780AlogP: 4.18#Rotatable Bonds: 5Polar Surface Area: 45.90Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.05CX LogP: 3.11CX LogD: 2.94Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -1.89
References 1. Menhaji-Klotz E, Hesp KD, Londregan AT, Kalgutkar AS, Piotrowski DW, Boehm M, Song K, Ryder T, Beaumont K, Jones RM, Atkinson K, Brown JA, Litchfield J, Xiao J, Canterbury DP, Burford K, Thuma BA, Limberakis C, Jiao W, Bagley SW, Agarwal S, Crowell D, Pazdziorko S, Ward J, Price DA, Clerin V.. (2018) Discovery of a Novel Small-Molecule Modulator of C-X-C Chemokine Receptor Type 7 as a Treatment for Cardiac Fibrosis., 61 (8): [PMID:29627981 ] [10.1021/acs.jmedchem.8b00190 ]