4-cyano-N-(4-(5,6,7-trimethoxy-4-oxo-4H-chromen-2-yl)phenyl)benzamide

ID: ALA5269618

Max Phase: Preclinical

Molecular Formula: C26H20N2O6

Molecular Weight: 456.45

Names and Identifiers

Canonical SMILES:  COc1cc2oc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc(=O)c2c(OC)c1OC

Standard InChI:  InChI=1S/C26H20N2O6/c1-31-22-13-21-23(25(33-3)24(22)32-2)19(29)12-20(34-21)16-8-10-18(11-9-16)28-26(30)17-6-4-15(14-27)5-7-17/h4-13H,1-3H3,(H,28,30)

Standard InChI Key:  OYXNRGWJLJUPBB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.7135    2.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5269618

   ---

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: 456.45

Molecular Weight (Monoisotopic): 456.1321

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 110.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.21

References

1. Hassan AHE, Lee KT, Lee YS..  (2020)  Flavone-based arylamides as potential anticancers: Design, synthesis and in vitro cell-based/cell-free evaluations.,  187  [PMID:31877541] [10.1016/j.ejmech.2019.111965]

Source

Source(1):

• Scientific Literature