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N-(5-(4-chlorobenzoyl)-4-phenylthiazol-2-yl)-4-methoxybenzamide ID: ALA4795542
Chembl Id: CHEMBL4795542
PubChem CID: 162673838
Max Phase: Preclinical
Molecular Formula: C24H17ClN2O3S
Molecular Weight: 448.93
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
Standard InChI: InChI=1S/C24H17ClN2O3S/c1-30-19-13-9-17(10-14-19)23(29)27-24-26-20(15-5-3-2-4-6-15)22(31-24)21(28)16-7-11-18(25)12-8-16/h2-14H,1H3,(H,26,27,29)
Standard InChI Key: LCYONGDAANJLPY-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: 448.93Molecular Weight (Monoisotopic): 448.0648AlogP: 5.96#Rotatable Bonds: 6Polar Surface Area: 68.29Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.30CX Basic pKa: ┄CX LogP: 6.48CX LogD: 6.48Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.48
References 1. Abdelrahman A,Yerande SG,Namasivayam V,Klapschinski TA,Alnouri MW,El-Tayeb A,Müller CE. (2020) Substituted 4-phenylthiazoles: Development of potent and selective A, A and dual A/A adenosine receptor antagonists., 186 [PMID:31780082 ] [10.1016/j.ejmech.2019.111879 ] 2. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V.. (2022) Adenosine receptor antagonists: Recent advances and therapeutic perspective., 227 [PMID:34695776 ] [10.1016/j.ejmech.2021.113907 ]