N-(3-fluoro-4-((6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yl)oxy)phenyl)-4-oxo-1-(2-(trifluoromethyl)phenyl)-1,4-dihydroquinoline-3-carboxamide

ID: ALA5273665

Max Phase: Preclinical

Molecular Formula: C41H36F4N4O5

Molecular Weight: 740.75

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1

Standard InChI:  InChI=1S/C41H36F4N4O5/c1-52-37-23-28-32(24-38(37)53-21-9-20-48-18-7-2-8-19-48)46-17-16-35(28)54-36-15-14-26(22-31(36)42)47-40(51)29-25-49(33-12-5-3-10-27(33)39(29)50)34-13-6-4-11-30(34)41(43,44)45/h3-6,10-17,22-25H,2,7-9,18-21H2,1H3,(H,47,51)

Standard InChI Key:  VLFDSVDAZGNCKW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5273665

   ---

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: 740.75

Molecular Weight (Monoisotopic): 740.2622

AlogP: 9.00

#Rotatable Bonds: 11

Polar Surface Area: 94.92

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 9.04

CX LogP: 7.80

CX LogD: 6.15

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.10

Np Likeness Score: -1.19

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