4-((2-Bromophenyl)amino)-6-chloro-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)nicotinamide

ID: ALA4585471

PubChem CID: 155562320

Max Phase: Preclinical

Molecular Formula: C29H22BrClN4O4

Molecular Weight: 605.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4ccccc4Br)cc3)c2cc1OC

Standard InChI:  InChI=1S/C29H22BrClN4O4/c1-37-26-13-19-23(14-27(26)38-2)32-12-11-25(19)39-18-9-7-17(8-10-18)34-29(36)20-16-33-28(31)15-24(20)35-22-6-4-3-5-21(22)30/h3-16H,1-2H3,(H,33,35)(H,34,36)

Standard InChI Key:  QVQFQLISGICZSW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.1149   -2.9093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 37 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585471

   ---

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: 605.88

Molecular Weight (Monoisotopic): 604.0513

AlogP: 7.85

#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: 5.90

CX LogP: 7.52

CX LogD: 7.51

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.04

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