2-((3-Bromo-4-fluorophenyl)amino)-N-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)nicotinamide

ID: ALA4581386

PubChem CID: 155561284

Max Phase: Preclinical

Molecular Formula: C29H21BrF2N4O4

Molecular Weight: 607.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)c4cccnc4Nc4ccc(F)c(Br)c4)cc3F)c2cc1OC

Standard InChI:  InChI=1S/C29H21BrF2N4O4/c1-38-26-14-19-23(15-27(26)39-2)33-11-9-24(19)40-25-8-6-17(13-22(25)32)36-29(37)18-4-3-10-34-28(18)35-16-5-7-21(31)20(30)12-16/h3-15H,1-2H3,(H,34,35)(H,36,37)

Standard InChI Key:  SMBVLLXQVVMDKK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.7029   -2.8761    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   40.7195   -4.5162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4581386

   ---

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: 607.41

Molecular Weight (Monoisotopic): 606.0714

AlogP: 7.48

#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: 5.83

CX LogP: 7.58

CX LogD: 7.57

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.32

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