4-(3-chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

ID: ALA3806246

PubChem CID: 12443817

Max Phase: Preclinical

Molecular Formula: C16H11ClN4O

Molecular Weight: 310.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc2n(-c3cccc(Cl)c3)c(=O)c3ccccc3n12

Standard InChI:  InChI=1S/C16H11ClN4O/c1-10-18-19-16-20(10)14-8-3-2-7-13(14)15(22)21(16)12-6-4-5-11(17)9-12/h2-9H,1H3

Standard InChI Key:  JRGZHFANNBSBMH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -3.2678   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -3.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -5.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    0.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    2.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6 18  1  0
 17  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 12 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3806246

   4-(3-Chlorophenyl)-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

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: 310.74

Molecular Weight (Monoisotopic): 310.0621

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -1.85

References

1. Khan I, Zaib S, Batool S, Abbas N, Ashraf Z, Iqbal J, Saeed A..  (2016)  Quinazolines and quinazolinones as ubiquitous structural fragments in medicinal chemistry: An update on the development of synthetic methods and pharmacological diversification.,  24  (11): [PMID:27112448] [10.1016/j.bmc.2016.03.031]

Source

Source(1):

• Scientific Literature