rac-3-(4-Nitrophenyl)-1-(2-phenylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA4568918

Chembl Id: CHEMBL4568918

PubChem CID: 155550757

Max Phase: Preclinical

Molecular Formula: C20H18N6O2

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Cn1nc(-c2ccc([N+](=O)[O-])cc2)c2c(N)ncnc21)c1ccccc1

Standard InChI:  InChI=1S/C20H18N6O2/c1-13(14-5-3-2-4-6-14)11-25-20-17(19(21)22-12-23-20)18(24-25)15-7-9-16(10-8-15)26(27)28/h2-10,12-13H,11H2,1H3,(H2,21,22,23)

Standard InChI Key:  OCIKJJNQFNWMKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4568918

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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: 374.40

Molecular Weight (Monoisotopic): 374.1491

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 112.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.10

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