N-(3-(7-(4-fluorophenyl)-3-hydroxy-4-oxo-4H-chromen-2-yl)phenyl)-4-nitro-benzamide

ID: ALA5188248

Chembl Id: CHEMBL5188248

PubChem CID: 168279381

Max Phase: Preclinical

Molecular Formula: C28H17FN2O6

Molecular Weight: 496.45

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2oc3cc(-c4ccc(F)cc4)ccc3c(=O)c2O)c1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C28H17FN2O6/c29-20-9-4-16(5-10-20)18-8-13-23-24(15-18)37-27(26(33)25(23)32)19-2-1-3-21(14-19)30-28(34)17-6-11-22(12-7-17)31(35)36/h1-15,33H,(H,30,34)

Standard InChI Key:  XVCPACWYISFTBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188248

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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: 496.45

Molecular Weight (Monoisotopic): 496.1071

AlogP: 6.13

#Rotatable Bonds: 5

Polar Surface Area: 122.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.02

CX Basic pKa: ┄

CX LogP: 5.54

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.77

References

1. Zha D, Li Y, Luo Y, Liu Y, Lin Z, Lin C, Chen S, Wu J, Yu L, Chen S, Zhang P, Wu W, Zhang C..  (2022)  Synthesis and in vitro anticancer evaluation of novel flavonoid-based amide derivatives as regulators of the PI3K/AKT signal pathway for TNBC treatment.,  13  (9.0): [PMID:36324491] [10.1039/d2md00148a]

Source

Source(1):

• Scientific Literature