1-(3,4-Dihydro-2-(1H-imidazol-1-yl)-3-isopropylquinazolin-4-yl)-propan-2-one

ID: ALA2289207

PubChem CID: 71540087

Max Phase: Preclinical

Molecular Formula: C17H20N4O

Molecular Weight: 296.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CC1c2ccccc2N=C(n2ccnc2)N1C(C)C

Standard InChI:  InChI=1S/C17H20N4O/c1-12(2)21-16(10-13(3)22)14-6-4-5-7-15(14)19-17(21)20-9-8-18-11-20/h4-9,11-12,16H,10H2,1-3H3

Standard InChI Key:  RQKHSAKKHGMXJI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.7498   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0272   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8422   -5.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5346   -5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5026   -4.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7799   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0894   -4.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744   -4.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7064   -5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4290   -5.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1196   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1950   -4.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9176   -4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1649   -3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1689   -6.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9424   -6.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4355   -6.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9668   -5.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1862   -5.7890    0.0000 N   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  1  0
 15 17  1  0
  7 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 18 22  1  0
  6 22  1  0
  1  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289207

   1-(2-imidazol-1-yl-3-propan-2-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: 296.37

Molecular Weight (Monoisotopic): 296.1637

AlogP: 3.16

#Rotatable Bonds: 3

Polar Surface Area: 50.49

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.79

CX LogP: 1.92

CX LogD: 0.80

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.57

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