3-(isoquinolin-4-ylethynyl)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-(trifluoromethyl)benzamide

ID: ALA4082034

PubChem CID: 86567539

Max Phase: Preclinical

Molecular Formula: C32H26F6N4O

Molecular Weight: 596.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)c(C#Cc4cncc5ccccc45)c3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C32H26F6N4O/c1-41-12-14-42(15-13-41)20-25-8-10-26(17-29(25)32(36,37)38)40-30(43)22-9-11-28(31(33,34)35)21(16-22)6-7-24-19-39-18-23-4-2-3-5-27(23)24/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,40,43)

Standard InChI Key:  NGICBKLUYGHCJP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  5 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4082034

   3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide

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: 596.58

Molecular Weight (Monoisotopic): 596.2011

AlogP: 6.67

#Rotatable Bonds: 4

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 6.50

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.23

References

1. Liu Y, Peng X, Guan X, Lu D, Xi Y, Jin S, Chen H, Zeng L, Ai J, Geng M, Hu Y..  (2017)  Discovery of novel Ponatinib analogues for reducing KDR activity as potent FGFRs inhibitors.,  126  [PMID:27750146] [10.1016/j.ejmech.2016.10.003]

Source

Source(1):

• Scientific Literature