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

ID: ALA3578215

Chembl Id: CHEMBL3578215

PubChem CID: 121316011

Max Phase: Preclinical

Molecular Formula: C20H18ClN5

Molecular Weight: 363.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C20H18ClN5/c1-13-7-9-15(10-8-13)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H2,22,23,24)

Standard InChI Key:  QQYAHZXECNNZDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3578215

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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: 363.85

Molecular Weight (Monoisotopic): 363.1251

AlogP: 4.36

#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: 3.72

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -0.94

References

1. Tintori C, La Sala G, Vignaroli G, Botta L, Fallacara AL, Falchi F, Radi M, Zamperini C, Dreassi E, Dello Iacono L, Orioli D, Biamonti G, Garbelli M, Lossani A, Gasparrini F, Tuccinardi T, Laurenzana I, Angelucci A, Maga G, Schenone S, Brullo C, Musumeci F, Desogus A, Crespan E, Botta M..  (2015)  Studies on the ATP Binding Site of Fyn Kinase for the Identification of New Inhibitors and Their Evaluation as Potential Agents against Tauopathies and Tumors.,  58  (11): [PMID:25923950] [10.1021/acs.jmedchem.5b00140]

2. 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