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

ID: ALA4559686

PubChem CID: 155557886

Max Phase: Preclinical

Molecular Formula: C29H21BrClFN4O4

Molecular Weight: 623.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=O)c4cnc(Cl)cc4Nc4ccc(F)c(Br)c4)cc3)c2cc1OC

Standard InChI:  InChI=1S/C29H21BrClFN4O4/c1-38-26-12-19-23(13-27(26)39-2)33-10-9-25(19)40-18-6-3-16(4-7-18)36-29(37)20-15-34-28(31)14-24(20)35-17-5-8-22(32)21(30)11-17/h3-15H,1-2H3,(H,34,35)(H,36,37)

Standard InChI Key:  RLSRELLIOBSMOE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4559686

   ---

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: 623.87

Molecular Weight (Monoisotopic): 622.0419

AlogP: 7.99

#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: 7.67

CX LogD: 7.65

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.19

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