5-((4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl)-N-(3-(trifluoromethyl)phenyl)isoquinolin-1-amine

ID: ALA4539503

PubChem CID: 155549823

Max Phase: Preclinical

Molecular Formula: C26H20F3N7

Molecular Weight: 487.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21

Standard InChI:  InChI=1S/C26H20F3N7/c1-15(2)36-25-22(23(30)32-14-33-25)21(35-36)10-9-16-5-3-8-20-19(16)11-12-31-24(20)34-18-7-4-6-17(13-18)26(27,28)29/h3-8,11-15H,1-2H3,(H,31,34)(H2,30,32,33)

Standard InChI Key:  OTVVAJHBUCNYTJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539503

   ---

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: 487.49

Molecular Weight (Monoisotopic): 487.1732

AlogP: 5.70

#Rotatable Bonds: 3

Polar Surface Area: 94.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.51

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.22

References

1. Assadieskandar A, Yu C, Maisonneuve P, Kurinov I, Sicheri F, Zhang C..  (2019)  Rigidification Dramatically Improves Inhibitor Selectivity for RAF Kinases.,  10  (7): [PMID:31312411] [10.1021/acsmedchemlett.9b00194]

Source

Source(1):

• Scientific Literature