N*3*-(3-Chloro-phenyl)-N*4*-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

ID: ALA120069

Chembl Id: CHEMBL120069

PubChem CID: 5327827

Max Phase: Preclinical

Molecular Formula: C18H15ClN6

Molecular Weight: 350.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2[nH]cnc3nnc(Nc4cccc(Cl)c4)c2-3)c1

Standard InChI:  InChI=1S/C18H15ClN6/c1-11-4-2-6-13(8-11)22-16-15-17(21-10-20-16)24-25-18(15)23-14-7-3-5-12(19)9-14/h2-10H,1H3,(H3,20,21,22,23,24,25)

Standard InChI Key:  PLZVTPONFFMTDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA120069

   3-((3-Chlorophenyl)amino)-4-((3-methylphenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine

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: 350.81

Molecular Weight (Monoisotopic): 350.1047

AlogP: 4.75

#Rotatable Bonds: 4

Polar Surface Area: 78.52

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.85

CX Basic pKa: 1.44

CX LogP: 4.04

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.47

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