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

ID: ALA4540423

PubChem CID: 155550125

Max Phase: Preclinical

Molecular Formula: C27H22F3N7

Molecular Weight: 501.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2nccc3c(C#Cc4nn(C(C)C)c5ncnc(N)c45)cccc23)cc1C(F)(F)F

Standard InChI:  InChI=1S/C27H22F3N7/c1-15(2)37-26-23(24(31)33-14-34-26)22(36-37)10-8-17-5-4-6-20-19(17)11-12-32-25(20)35-18-9-7-16(3)21(13-18)27(28,29)30/h4-7,9,11-15H,1-3H3,(H,32,35)(H2,31,33,34)

Standard InChI Key:  VWBRDNZUYGMOLD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540423

   ---

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: 501.52

Molecular Weight (Monoisotopic): 501.1889

AlogP: 6.01

#Rotatable Bonds: 3

Polar Surface Area: 94.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.77

CX LogP: 6.11

CX LogD: 6.10

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.21

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