methyl 4-((4-(5,6,7-trimethoxy-4-oxo-4H-chromen-2-yl)phenyl)carbamoyl)benzoate

ID: ALA5288855

Max Phase: Preclinical

Molecular Formula: C27H23NO8

Molecular Weight: 489.48

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(C(=O)Nc2ccc(-c3cc(=O)c4c(OC)c(OC)c(OC)cc4o3)cc2)cc1

Standard InChI:  InChI=1S/C27H23NO8/c1-32-22-14-21-23(25(34-3)24(22)33-2)19(29)13-20(36-21)15-9-11-18(12-10-15)28-26(30)16-5-7-17(8-6-16)27(31)35-4/h5-14H,1-4H3,(H,28,30)

Standard InChI Key:  GUPKYJKUPQXAJI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288855

   ---

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: 489.48

Molecular Weight (Monoisotopic): 489.1424

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 113.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 0.09

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