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ID: ALA122182
Max Phase: Preclinical
Molecular Formula: C17H13ClN6O
Molecular Weight: 352.79
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Oc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
Standard InChI: InChI=1S/C17H13ClN6O/c18-10-2-1-3-12(8-10)22-15-14-16(20-9-19-15)23-24-17(14)21-11-4-6-13(25)7-5-11/h1-9,25H,(H3,19,20,21,22,23,24)
Standard InChI Key: DBDQLLPCPIODHI-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: 352.79Molecular Weight (Monoisotopic): 352.0839AlogP: 4.20#Rotatable Bonds: 4Polar Surface Area: 98.75Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.63CX Basic pKa: 0.52CX LogP: 3.92CX LogD: 3.92Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.41Np Likeness Score: -1.21
References 1. Traxler P, Bold G, Frei J, Lang M, Lydon N, Mett H, Buchdunger E, Meyer T, Mueller M, Furet P.. (1997) Use of a pharmacophore model for the design of EGF-R tyrosine kinase inhibitors: 4-(phenylamino)pyrazolo[3,4-d]pyrimidines., 40 (22): [PMID:9357527 ] [10.1021/jm970124v ]
