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ID: ALA307062
Max Phase: Preclinical
Molecular Formula: C17H18N4
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1
Standard InChI: InChI=1S/C17H18N4/c1-11-5-4-6-12(9-11)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,19,20,21)
Standard InChI Key: CEYLERMRBKSAND-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: 278.36Molecular Weight (Monoisotopic): 278.1531AlogP: 3.89#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: 5.38CX LogP: 4.28CX LogD: 4.28Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.75Np Likeness Score: -1.22
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 ]
