1-(3,4-Dihydro-3-phenyl-2-(1H-1,2,4-triazol-1-yl)quinazolin-4-yl)-propan-2-one

ID: ALA2289219

PubChem CID: 71540316

Max Phase: Preclinical

Molecular Formula: C19H17N5O

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC1c2ccccc2N=C(n2cncn2)N1c1ccccc1

Standard InChI:  InChI=1S/C19H17N5O/c1-14(25)11-18-16-9-5-6-10-17(16)22-19(23-13-20-12-21-23)24(18)15-7-3-2-4-8-15/h2-10,12-13,18H,11H2,1H3

Standard InChI Key:  AFIGAIYLZNBNTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.9122  -17.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896  -16.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971  -17.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594  -15.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046  -19.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970  -19.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649  -18.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423  -17.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518  -18.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292  -18.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368  -18.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688  -19.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914  -19.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820  -19.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3574  -17.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313  -20.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048  -20.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979  -20.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292  -19.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486  -19.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794  -18.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7714  -17.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403  -17.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0113  -16.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223  -17.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5 14  1  0
  9 14  2  0
  7 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  1  0
  6 20  1  0
  1  8  1  0
 15 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289219

   1-[3-phenyl-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]propan-2-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: 331.38

Molecular Weight (Monoisotopic): 331.1433

AlogP: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 63.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.12

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.69

References

1. Li WJ, Li Q, Liu DL, Ding MW..  (2013)  Synthesis, fungicidal activity, and sterol 14α-demethylase binding interaction of 2-azolyl-3,4-dihydroquinazolines on Penicillium digitatum.,  61  (7): [PMID:23350742] [10.1021/jf305355u]

Source

Source(1):

• Scientific Literature