N-(3-fluoro-4-((6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yl)oxy)phenyl)-3-(phenylsulfonyl)acrylamide

ID: ALA5285411

Max Phase: Preclinical

Molecular Formula: C33H35FN4O6S

Molecular Weight: 634.73

Names and Identifiers

Canonical SMILES:  COc1cc2c(Oc3ccc(NC(=O)/C=C/S(=O)(=O)c4ccccc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

Standard InChI:  InChI=1S/C33H35FN4O6S/c1-37-15-17-38(18-16-37)14-6-19-43-32-23-28-26(22-31(32)42-2)29(11-13-35-28)44-30-10-9-24(21-27(30)34)36-33(39)12-20-45(40,41)25-7-4-3-5-8-25/h3-5,7-13,20-23H,6,14-19H2,1-2H3,(H,36,39)/b20-12+

Standard InChI Key:  ZKMHLSVXQKBJIF-UDWIEESQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285411

   ---

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: 634.73

Molecular Weight (Monoisotopic): 634.2261

AlogP: 5.12

#Rotatable Bonds: 12

Polar Surface Area: 110.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.03

CX LogP: 3.82

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.15

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