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

ID: ALA2289223

PubChem CID: 71540320

Max Phase: Preclinical

Molecular Formula: C16H19N5O

Molecular Weight: 297.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC1c2ccccc2N=C(n2cncn2)N1C(C)C

Standard InChI:  InChI=1S/C16H19N5O/c1-11(2)21-15(8-12(3)22)13-6-4-5-7-14(13)19-16(21)20-10-17-9-18-20/h4-7,9-11,15H,8H2,1-3H3

Standard InChI Key:  XMAKRNQHQYYURX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.1285   -3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716   -2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -6.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175   -5.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8854   -4.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587   -4.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -4.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728   -5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995   -6.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294   -7.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266   -6.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -5.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5691   -6.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768   -4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039   -4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454   -3.4892    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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 19  1  0
  6 19  1  0
  1  8  1  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289223

   1-[3-propan-2-yl-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: 297.36

Molecular Weight (Monoisotopic): 297.1590

AlogP: 2.56

#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: 6.82

CX LogP: 1.56

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

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