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

ID: ALA4086643

PubChem CID: 86567604

Max Phase: Preclinical

Molecular Formula: C31H26F4N4O

Molecular Weight: 546.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H26F4N4O/c1-38-12-14-39(15-13-38)20-25-8-10-26(17-28(25)31(33,34)35)37-30(40)22-9-11-29(32)21(16-22)6-7-24-19-36-18-23-4-2-3-5-27(23)24/h2-5,8-11,16-19H,12-15,20H2,1H3,(H,37,40)

Standard InChI Key:  IWAIRGHIYWNQTE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4086643

   4-fluoro-3-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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: 546.57

Molecular Weight (Monoisotopic): 546.2043

AlogP: 5.79

#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: 5.77

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.52

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