(Z)-1-(3,4-Dimethylphenyl)-3-phenyl-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

ID: ALA3099068

PubChem CID: 76320963

Max Phase: Preclinical

Molecular Formula: C19H17N3O

Molecular Weight: 303.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)/C(=C/c2ccccc2)n2cncn2)cc1C

Standard InChI:  InChI=1S/C19H17N3O/c1-14-8-9-17(10-15(14)2)19(23)18(22-13-20-12-21-22)11-16-6-4-3-5-7-16/h3-13H,1-2H3/b18-11-

Standard InChI Key:  YKHVUEOAZFSDAB-WQRHYEAKSA-N

Molfile:  

     RDKit          2D

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    7.0540   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   -2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   -4.8515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -6.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560   -6.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1974   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6264   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1974   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -6.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  2  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3099068

   (Z)-1-(3,4-dimethylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-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: 303.37

Molecular Weight (Monoisotopic): 303.1372

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.49

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.07

References

1. Yin BT, Yan CY, Peng XM, Zhang SL, Rasheed S, Geng RX, Zhou CH..  (2014)  Synthesis and biological evaluation of α-triazolyl chalcones as a new type of potential antimicrobial agents and their interaction with calf thymus DNA and human serum albumin.,  71  [PMID:24291568] [10.1016/j.ejmech.2012.09.047]

Source

Source(1):

• Scientific Literature