3,5-Difluoro-N-(3-(7-(4-fluorophenyl)-3-hydroxy-4-oxo-4H-chromen-2-yl)phenyl)benzamide

ID: ALA5200094

Chembl Id: CHEMBL5200094

PubChem CID: 168291222

Max Phase: Preclinical

Molecular Formula: C28H16F3NO4

Molecular Weight: 487.43

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2oc3cc(-c4ccc(F)cc4)ccc3c(=O)c2O)c1)c1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C28H16F3NO4/c29-19-7-4-15(5-8-19)16-6-9-23-24(13-16)36-27(26(34)25(23)33)17-2-1-3-22(12-17)32-28(35)18-10-20(30)14-21(31)11-18/h1-14,34H,(H,32,35)

Standard InChI Key:  RCNAQQZFKRRPQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200094

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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: 487.43

Molecular Weight (Monoisotopic): 487.1031

AlogP: 6.50

#Rotatable Bonds: 4

Polar Surface Area: 79.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 5.89

CX LogD: 5.88

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.60

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