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rac-methyl 2-(6-bromo-2-methyl-4-phenylquinazolin-3(4H)-yl)acetate ID: ALA1836554
Chembl Id: CHEMBL1836554
Cas Number: 313242-00-1
PubChem CID: 2862129
Max Phase: Preclinical
Molecular Formula: C18H17BrN2O2
Molecular Weight: 373.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
Standard InChI: InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3
Standard InChI Key: ZWSKQYINLNUCMK-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: 373.25Molecular Weight (Monoisotopic): 372.0473AlogP: 4.08#Rotatable Bonds: 3Polar Surface Area: 41.90Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.42CX LogP: 3.56CX LogD: 3.25Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: -0.73
References 1. Patterson S, Alphey MS, Jones DC, Shanks EJ, Street IP, Frearson JA, Wyatt PG, Gilbert IH, Fairlamb AH.. (2011) Dihydroquinazolines as a novel class of Trypanosoma brucei trypanothione reductase inhibitors: discovery, synthesis, and characterization of their binding mode by protein crystallography., 54 (19): [PMID:21851087 ] [10.1021/jm200312v ]