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ID: ALA72393
Max Phase: Preclinical
Molecular Formula: C16H15BrN4
Molecular Weight: 343.23
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
Standard InChI: InChI=1S/C16H15BrN4/c17-10-4-3-5-11(8-10)20-15-14-12-6-1-2-7-13(12)21-16(14)19-9-18-15/h3-5,8-9H,1-2,6-7H2,(H2,18,19,20,21)
Standard InChI Key: IVQMCCDVGIYFDZ-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
Properties Molecular Weight: 343.23Molecular Weight (Monoisotopic): 342.0480AlogP: 4.34#Rotatable Bonds: 2Polar Surface Area: 53.60Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 5.26CX LogP: 4.54CX LogD: 4.53Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: -1.15
References 1. Traxler PM, Furet P, Mett H, Buchdunger E, Meyer T, Lydon N.. (1996) 4-(Phenylamino)pyrrolopyrimidines: potent and selective, ATP site directed inhibitors of the EGF-receptor protein tyrosine kinase., 39 (12): [PMID:8691423 ] [10.1021/jm960118j ]
