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

ID: ALA5280817

Max Phase: Preclinical

Molecular Formula: C25H20N2O8

Molecular Weight: 476.44

Names and Identifiers

Canonical SMILES:  COc1cc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc(=O)c2c(OC)c1OC

Standard InChI:  InChI=1S/C25H20N2O8/c1-32-21-13-20-22(24(34-3)23(21)33-2)18(28)12-19(35-20)14-4-8-16(9-5-14)26-25(29)15-6-10-17(11-7-15)27(30)31/h4-13H,1-3H3,(H,26,29)

Standard InChI Key:  JAHHEMMLRUIDPY-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  33   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5280817

   ---

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: 476.44

Molecular Weight (Monoisotopic): 476.1220

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 130.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.22

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