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

ID: ALA4531411

PubChem CID: 155546337

Max Phase: Preclinical

Molecular Formula: C26H20F3N7

Molecular Weight: 487.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21

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

Standard InChI Key:  VYXLMGUCJFZJRR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.3500  -28.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0622  -29.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0604  -27.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6813  -24.8789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5524  -29.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 34  1  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531411

   ---

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: 5.53

#Rotatable Bonds: 4

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: 5.70

CX LogD: 5.69

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.26

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