3-ethyl-2-methyl-3,4-dihydroquinazolin-4-one

ID: ALA5286541

Max Phase: Preclinical

Molecular Formula: C11H12N2O

Molecular Weight: 188.23

Names and Identifiers

Canonical SMILES:  CCn1c(C)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C11H12N2O/c1-3-13-8(2)12-10-7-5-4-6-9(10)11(13)14/h4-7H,3H2,1-2H3

Standard InChI Key:  UMQKDYHNDQNEBD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.7158   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  1 10  1  0
  8 11  1  0
  9 12  1  0
 12 13  1  0
 10 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286541

   ---

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: 188.23

Molecular Weight (Monoisotopic): 188.0950

AlogP: 1.72

#Rotatable Bonds: 1

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.33

CX LogP: 1.35

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -1.46

References

1. Sardar A, Ansari A, Gupta S, Sinha S, Pandey S, Rai D, Kumar M, Bhatta RS, Trivedi R, Sashidhara KV..  (2022)  Design, synthesis and biological evaluation of new quinazolinone-benzopyran-indole hybrid compounds promoting osteogenesis through BMP2 upregulation.,  244  [PMID:36219902] [10.1016/j.ejmech.2022.114813]

Source

Source(1):

• Scientific Literature