3-methyl-6-phenyl-1H-quinazoline-2,4-dione

ID: ALA4636575

PubChem CID: 156012852

Max Phase: Preclinical

Molecular Formula: C15H12N2O2

Molecular Weight: 252.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)[nH]c2ccc(-c3ccccc3)cc2c1=O

Standard InChI:  InChI=1S/C15H12N2O2/c1-17-14(18)12-9-11(10-5-3-2-4-6-10)7-8-13(12)16-15(17)19/h2-9H,1H3,(H,16,19)

Standard InChI Key:  FFPKNOSKRWCOML-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.4120   -4.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -5.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -5.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -4.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8251   -5.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -5.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439   -5.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415   -4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -3.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661   -4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3740   -3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214   -3.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -5.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -3.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  4 17  2  0
  2 18  2  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4636575

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.27

Molecular Weight (Monoisotopic): 252.0899

AlogP: 1.89

#Rotatable Bonds: 1

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.65

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature