3-(1H-imidazole-1-yl)-1-(o-tolyl)propan-1-one

ID: ALA4878985

PubChem CID: 54130885

Max Phase: Preclinical

Molecular Formula: C13H14N2O

Molecular Weight: 214.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C(=O)CCn1ccnc1

Standard InChI:  InChI=1S/C13H14N2O/c1-11-4-2-3-5-12(11)13(16)6-8-15-9-7-14-10-15/h2-5,7,9-10H,6,8H2,1H3

Standard InChI Key:  NUGVPCVBBHLJTM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.2982   -4.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2971   -5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   -5.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7148   -5.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0033   -3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5904   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8828   -4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1750   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674   -4.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5902   -3.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5858   -5.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3851   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0009   -3.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  6 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878985

   3-Imidazol-1-yl-1-(2-methylphenyl)propan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 214.27

Molecular Weight (Monoisotopic): 214.1106

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 2.06

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -1.54

References

1. Beltran-Hortelano I, Atherton RL, Rubio-Hernández M, Sanz-Serrano J, Alcolea V, Kelly JM, Pérez-Silanes S, Olmo F..  (2021)  Design and synthesis of Mannich base-type derivatives containing imidazole and benzimidazole as lead compounds for drug discovery in Chagas Disease.,  223  [PMID:34182359] [10.1016/j.ejmech.2021.113646]

Source

Source(1):

• Scientific Literature