4-(5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxoquinolin-1(4H)-ylsulfonyl)benzonitrile

ID: ALA4216565

PubChem CID: 145973973

Max Phase: Preclinical

Molecular Formula: C25H20N2O6S

Molecular Weight: 476.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C25H20N2O6S/c1-31-18-8-6-17(7-9-18)21-14-23(28)25-22(12-19(32-2)13-24(25)33-3)27(21)34(29,30)20-10-4-16(15-26)5-11-20/h4-14H,1-3H3

Standard InChI Key:  FJBQQVSXHLRHTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4216565

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.51

Molecular Weight (Monoisotopic): 476.1042

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 107.62

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -0.63

References

1. Ling T, Lang W, Feng X, Das S, Maier J, Jeffries C, Shelat A, Rivas F..  (2018)  Novel vitexin-inspired scaffold against leukemia.,  146  [PMID:29407975] [10.1016/j.ejmech.2018.01.004]

Source

Source(1):

• Scientific Literature