4-cyano-N-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]benzamide

ID: ALA5201664

Chembl Id: CHEMBL5201664

PubChem CID: 168292340

Max Phase: Preclinical

Molecular Formula: C29H17FN2O4

Molecular Weight: 476.46

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(=O)Nc2cccc(-c3oc4cc(-c5ccc(F)cc5)ccc4c(=O)c3O)c2)cc1

Standard InChI:  InChI=1S/C29H17FN2O4/c30-22-11-8-18(9-12-22)20-10-13-24-25(15-20)36-28(27(34)26(24)33)21-2-1-3-23(14-21)32-29(35)19-6-4-17(16-31)5-7-19/h1-15,34H,(H,32,35)

Standard InChI Key:  VNAFHCPDRGFWOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201664

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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: 476.46

Molecular Weight (Monoisotopic): 476.1172

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 103.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.12

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 5.45

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.78

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