Methylbiphenyl-C4-imidazole

ID: ALA1908067

PubChem CID: 57394493

Max Phase: Preclinical

Molecular Formula: C16H14N2

Molecular Weight: 234.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methylbiphenyl-C4-Imidazole | Methylbiphenyl-C4-Imidazole|CHEMBL1908067

Canonical SMILES:  Cc1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1

Standard InChI:  InChI=1S/C16H14N2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-17-10-11-18-16/h2-11H,1H3,(H,17,18)

Standard InChI Key:  BUNPUXYDPSCLHQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.7696   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -4.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -4.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  7 12  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
  4 14  1  0
 14 15  2  0
 14 18  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1908067

   Methylbiphenyl-C4-Imidazole

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: 234.30

Molecular Weight (Monoisotopic): 234.1157

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.67

CX Basic pKa: 6.30

CX LogP: 4.04

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.88

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature