1-Isopropyl-3-((3-(3-(trifluoromethyl)phenyl)isoquinolin-8-yl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ID: ALA4247506

Chembl Id: CHEMBL4247506

PubChem CID: 132275094

Max Phase: Preclinical

Molecular Formula: C26H19F3N6

Molecular Weight: 472.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21

Standard InChI:  InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)

Standard InChI Key:  OFBWCZMTFNTSHE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4247506

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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: 472.47

Molecular Weight (Monoisotopic): 472.1623

AlogP: 5.62

#Rotatable Bonds: 2

Polar Surface Area: 82.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.44

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.12

References

1. Assadieskandar A, Yu C, Maisonneuve P, Liu X, Chen YC, Prakash GKS, Kurinov I, Sicheri F, Zhang C..  (2018)  Effects of rigidity on the selectivity of protein kinase inhibitors.,  146  [PMID:29407977] [10.1016/j.ejmech.2018.01.053]

Source

Source(1):

• Scientific Literature