6-Chloro-N-(3-(7-(4-Fluorophenyl)-3-hydroxy-4-oxo-4H-chromen-2-yl)phenyl)nicotinamide

ID: ALA5171844

Chembl Id: CHEMBL5171844

PubChem CID: 168270590

Max Phase: Preclinical

Molecular Formula: C27H16ClFN2O4

Molecular Weight: 486.89

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2oc3cc(-c4ccc(F)cc4)ccc3c(=O)c2O)c1)c1ccc(Cl)nc1

Standard InChI:  InChI=1S/C27H16ClFN2O4/c28-23-11-7-18(14-30-23)27(34)31-20-3-1-2-17(12-20)26-25(33)24(32)21-10-6-16(13-22(21)35-26)15-4-8-19(29)9-5-15/h1-14,33H,(H,31,34)

Standard InChI Key:  UOIADSRYKIHYCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171844

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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: 486.89

Molecular Weight (Monoisotopic): 486.0783

AlogP: 6.27

#Rotatable Bonds: 4

Polar Surface Area: 92.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.05

CX Basic pKa: 0.56

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.83

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