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

ID: ALA4513758

PubChem CID: 155539109

Max Phase: Preclinical

Molecular Formula: C26H19ClF3N7

Molecular Weight: 521.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(C#Cc2cccc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)nccc23)c2c(N)ncnc21

Standard InChI:  InChI=1S/C26H19ClF3N7/c1-14(2)37-25-22(23(31)33-13-34-25)21(36-37)9-6-15-4-3-5-18-17(15)10-11-32-24(18)35-16-7-8-20(27)19(12-16)26(28,29)30/h3-5,7-8,10-14H,1-2H3,(H,32,35)(H2,31,33,34)

Standard InChI Key:  POMAZTGTFGSZMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.7306   -8.6492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7288   -7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2185   -3.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2689   -2.1938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.7688   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5208   -4.5445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513758

   ---

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: 521.93

Molecular Weight (Monoisotopic): 521.1343

AlogP: 6.35

#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: 5.48

CX LogP: 6.20

CX LogD: 6.19

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.31

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