3-Methyl-2-(8-methyl-2-oxo-3-p-tolyl-2H-chromen-6-yl)-2,3-dihydroquinazolin-4(1h)-one

ID: ALA4174798

PubChem CID: 145949989

Max Phase: Preclinical

Molecular Formula: C26H22N2O3

Molecular Weight: 410.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1

Standard InChI:  InChI=1S/C26H22N2O3/c1-15-8-10-17(11-9-15)21-14-18-13-19(12-16(2)23(18)31-26(21)30)24-27-22-7-5-4-6-20(22)25(29)28(24)3/h4-14,24,27H,1-3H3

Standard InChI Key:  CAUFJROIYYUVQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.0802   -7.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1290   -9.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -9.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177  -10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254  -10.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291  -10.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -7.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -6.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0
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  2 18  1  0
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 27 22  1  0
 19 28  1  0
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  4 30  1  0
 14 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4174798

   ---

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: 410.47

Molecular Weight (Monoisotopic): 410.1630

AlogP: 5.27

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.46

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