2-cyano-3-((3-fluoro-4-((6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yl)oxy)phenyl)amino)-N-(p-tolyl)acrylamide

ID: ALA5268219

Max Phase: Preclinical

Molecular Formula: C35H37FN6O4

Molecular Weight: 624.72

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(N/C=C(\C#N)C(=O)Nc4ccc(C)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C35H37FN6O4/c1-24-5-7-26(8-6-24)40-35(43)25(22-37)23-39-27-9-10-32(29(36)19-27)46-31-11-12-38-30-21-34(33(44-3)20-28(30)31)45-18-4-13-42-16-14-41(2)15-17-42/h5-12,19-21,23,39H,4,13-18H2,1-3H3,(H,40,43)/b25-23+

Standard InChI Key:  IFDUZHJYRUJQEZ-WJTDDFOZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5268219

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.72

Molecular Weight (Monoisotopic): 624.2860

AlogP: 5.96

#Rotatable Bonds: 12

Polar Surface Area: 111.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.78

CX Basic pKa: 8.03

CX LogP: 4.55

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -1.40

References

1. Parikh PK, Ghate MD..  (2018)  Recent advances in the discovery of small molecule c-Met Kinase inhibitors.,  143  [PMID:29157685] [10.1016/j.ejmech.2017.08.044]

Source

Source(1):

• Scientific Literature