3-(4-(2-(naphthalen-1-yloxy)acetamido)phenyl)-4-oxo-4H-chromen-7-yl acetate

ID: ALA3594038

Chembl Id: CHEMBL3594038

PubChem CID: 122182352

Max Phase: Preclinical

Molecular Formula: C29H21NO6

Molecular Weight: 479.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4cccc5ccccc45)cc3)coc2c1

Standard InChI:  InChI=1S/C29H21NO6/c1-18(31)36-22-13-14-24-27(15-22)34-16-25(29(24)33)20-9-11-21(12-10-20)30-28(32)17-35-26-8-4-6-19-5-2-3-7-23(19)26/h2-16H,17H2,1H3,(H,30,32)

Standard InChI Key:  OPKPQIDTNQPEEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3594038

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 479.49

Molecular Weight (Monoisotopic): 479.1369

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 94.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.46

References

1. Wang W, He Y, Xu P, You Q, Xiao H, Xiang H..  (2015)  Synthesis and biological evaluation of isoflavone amide derivatives with antihyperlipidemic and preadipocyte antiproliferative activities.,  23  (15): [PMID:26145818] [10.1016/j.bmc.2015.06.032]

Source

Source(1):

• Scientific Literature