6-Bromo-4-((3-bromo-4-fluorophenyl)amino)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)quinoline-3-carboxamide

ID: ALA4582046

PubChem CID: 155554064

Max Phase: Preclinical

Molecular Formula: C33H22Br2F2N4O4

Molecular Weight: 736.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)c4cnc5ccc(Br)cc5c4Nc4ccc(F)c(Br)c4)cc3F)c2cc1OC

Standard InChI:  InChI=1S/C33H22Br2F2N4O4/c1-43-30-14-20-27(15-31(30)44-2)38-10-9-28(20)45-29-8-5-19(13-25(29)37)41-33(42)22-16-39-26-7-3-17(34)11-21(26)32(22)40-18-4-6-24(36)23(35)12-18/h3-16H,1-2H3,(H,39,40)(H,41,42)

Standard InChI Key:  OKGDSNFGLXDTLC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582046

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 736.37

Molecular Weight (Monoisotopic): 733.9976

AlogP: 9.39

#Rotatable Bonds: 8

Polar Surface Area: 94.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.89

CX LogP: 9.13

CX LogD: 9.12

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.20

References

1. Qi B, Xu X, Yang Y, He H, Yue X..  (2019)  Optimization and biological evaluation of nicotinamide derivatives as Aurora kinase inhibitors.,  27  (17): [PMID:31307762] [10.1016/j.bmc.2019.07.016]

Source

Source(1):

• Scientific Literature