(3-Chloro-phenyl)-(3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine

ID: ALA119977

Chembl Id: CHEMBL119977

Cas Number: 196504-86-6

PubChem CID: 5327839

Max Phase: Preclinical

Molecular Formula: C17H12ClN5

Molecular Weight: 321.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(Nc2[nH]cnc3nnc(-c4ccccc4)c2-3)c1

Standard InChI:  InChI=1S/C17H12ClN5/c18-12-7-4-8-13(9-12)21-16-14-15(11-5-2-1-3-6-11)22-23-17(14)20-10-19-16/h1-10H,(H2,19,20,21,22,23)

Standard InChI Key:  JBHXXYIRQFVFOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA119977

   1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(3-chlorophenyl)-3-phenyl-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.77

Molecular Weight (Monoisotopic): 321.0781

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.89

CX Basic pKa: 0.15

CX LogP: 3.52

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.44

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]

Source

Source(1):

• Scientific Literature