3-(4-Chlorophenyl)-1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA4580182

Chembl Id: CHEMBL4580182

PubChem CID: 59633676

Max Phase: Preclinical

Molecular Formula: C19H16ClN5

Molecular Weight: 349.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CCc1ccccc1

Standard InChI:  InChI=1S/C19H16ClN5/c20-15-8-6-14(7-9-15)17-16-18(21)22-12-23-19(16)25(24-17)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,21,22,23)

Standard InChI Key:  WAFBRFOKLAXZBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4580182

   3-(4-Chlorophenyl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.82

Molecular Weight (Monoisotopic): 349.1094

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.77

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.18

References

1. Fallacara AL, Passannanti R, Mori M, Iovenitti G, Musumeci F, Greco C, Crespan E, Kissova M, Maga G, Tarantelli C, Spriano F, Gaudio E, Bertoni F, Botta M, Schenone S..  (2019)  Identification of a new family of pyrazolo[3,4-d]pyrimidine derivatives as multitarget Fyn-Blk-Lyn inhibitors active on B- and T-lymphoma cell lines.,  181  [PMID:31400706] [10.1016/j.ejmech.2019.07.048]

Source

Source(1):

• Scientific Literature