2-(3-(3,4-dimethoxyphenyl)-8-ethyl-2-oxo-2H-chromen-6-yl)-3-methyl-2,3-dihydroquinazolin-4(1h)-one

ID: ALA4163051

PubChem CID: 145960556

Max Phase: Preclinical

Molecular Formula: C27H22N2O5

Molecular Weight: 454.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12

Standard InChI:  InChI=1S/C27H22N2O5/c1-3-15-10-18(25-28-21-7-5-4-6-19(21)26(30)29(25)2)11-17-12-20(27(31)34-24(15)17)16-8-9-22-23(13-16)33-14-32-22/h4-13,25,28H,3,14H2,1-2H3

Standard InChI Key:  DHHLLLFUOZDNHS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 34 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4163051

   ---

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: 454.48

Molecular Weight (Monoisotopic): 454.1529

AlogP: 4.95

#Rotatable Bonds: 3

Polar Surface Area: 81.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.18

References

1. Singh LR, Kumar A, Upadhyay A, Gupta S, Palanati GR, Sikka K, Siddiqi MI, Yadav PN, Sashidhara KV..  (2018)  Discovery of coumarin-dihydroquinazolinone analogs as niacin receptor 1 agonist with in-vivo anti-obesity efficacy.,  152  [PMID:29709786] [10.1016/j.ejmech.2018.04.037]

Source

Source(1):

• Scientific Literature