1-(3,4-Dihydro-3-m-tolyl-2-(1H-1,2,4-triazol-1-yl)quinazolin-4-yl)-3,3-dimethylbutan-2-one

ID: ALA2289225

PubChem CID: 71540434

Max Phase: Preclinical

Molecular Formula: C23H25N5O

Molecular Weight: 387.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N2C(n3cncn3)=Nc3ccccc3C2CC(=O)C(C)(C)C)c1

Standard InChI:  InChI=1S/C23H25N5O/c1-16-8-7-9-17(12-16)28-20(13-21(29)23(2,3)4)18-10-5-6-11-19(18)26-22(28)27-15-24-14-25-27/h5-12,14-15,20H,13H2,1-4H3

Standard InChI Key:  VSYIKTIAAVDIJP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6440  -11.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1514  -14.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439  -13.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118  -13.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892  -12.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4782  -15.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8872  -11.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582  -11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692  -11.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053  -10.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826  -10.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -9.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075  -10.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238  -10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  2  0
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  7  8  1  0
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  4 13  1  0
  8 13  2  0
  6 14  1  0
 15 16  2  0
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 15 19  1  0
  5 19  1  0
  1  7  1  0
 14 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 14  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289225

   3,3-dimethyl-1-[3-(3-methylphenyl)-2-(1,2,4-triazol-1-yl)-4H-quinazolin-4-yl]butan-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: 387.49

Molecular Weight (Monoisotopic): 387.2059

AlogP: 4.69

#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: 5.00

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.12

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