4-[4-(3-Chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-phenol

ID: ALA118130

Chembl Id: CHEMBL118130

PubChem CID: 135402835

Max Phase: Preclinical

Molecular Formula: C17H12ClN5O

Molecular Weight: 337.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1

Standard InChI:  InChI=1S/C17H12ClN5O/c18-11-2-1-3-12(8-11)21-16-14-15(10-4-6-13(24)7-5-10)22-23-17(14)20-9-19-16/h1-9,24H,(H2,19,20,21,22,23)

Standard InChI Key:  DTGDQRLXHBUCRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA118130

   ---

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: 337.77

Molecular Weight (Monoisotopic): 337.0730

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 86.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: 0.48

CX LogP: 3.96

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.07

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