6-methoxy-3-(3-(4-((4-(naphthalen-2-yl)pyrimidin-2-yl)amino)phenyl)-3-oxoprop-1-en-1-yl)quinolin-2(1H)-one

ID: ALA5274862

Chembl Id: CHEMBL5274862

Max Phase: Preclinical

Molecular Formula: C33H24N4O3

Molecular Weight: 524.58

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(=O)c(/C=C/C(=O)c3ccc(Nc4nccc(-c5ccc6ccccc6c5)n4)cc3)cc2c1

Standard InChI:  InChI=1S/C33H24N4O3/c1-40-28-13-14-29-26(20-28)19-25(32(39)36-29)10-15-31(38)22-8-11-27(12-9-22)35-33-34-17-16-30(37-33)24-7-6-21-4-2-3-5-23(21)18-24/h2-20H,1H3,(H,36,39)(H,34,35,37)/b15-10+

Standard InChI Key:  JNSURNWEBXGVSP-XNTDXEJSSA-N

Alternative Forms

1. Parent:

   

   ALA5274862

   ---

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: 524.58

Molecular Weight (Monoisotopic): 524.1848

AlogP: 6.79

#Rotatable Bonds: 7

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 1.86

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.83

References

1. Ding T, Zhi Y, Xie W, Yao Q, Liu B..  (2021)  Rational design of SphK inhibitors using crystal structures aided by computer.,  213  [PMID:33454547] [10.1016/j.ejmech.2021.113164]

Source

Source(1):

• Scientific Literature