1-[3-(3-biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol

ID: ALA212743

PubChem CID: 11580459

Max Phase: Preclinical

Molecular Formula: C20H15N3O

Molecular Weight: 313.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cccc(-n2cnnc2-c2cccc(-c3ccccc3)c2)c1

Standard InChI:  InChI=1S/C20H15N3O/c24-19-11-5-10-18(13-19)23-14-21-22-20(23)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-14,24H

Standard InChI Key:  XGXZTGGFJHBJDN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.9326   -5.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -4.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -4.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579   -7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657   -6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -5.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -7.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -8.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -7.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -7.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -8.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1741   -5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789   -5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   -4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
  1  2  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
  8  9  2  0
 16 18  1  0
  4  5  2  0
  9 10  1  0
 19 20  2  0
  5  1  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 11  6  1  0
 22 23  1  0
  2  6  1  0
 23 24  2  0
 24 19  1  0
 10 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA212743

   1-[3-(3-Biphenyl)-(1,2,4-triazol-4-yl)]-3-phenol

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: 313.36

Molecular Weight (Monoisotopic): 313.1215

AlogP: 4.31

#Rotatable Bonds: 3

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.02

CX Basic pKa: 1.73

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.04

References

1. Zhang Q, Keenan SM, Peng Y, Nair AC, Yu SJ, Howells RD, Welsh WJ..  (2006)  Discovery of novel triazole-based opioid receptor antagonists.,  49  (14): [PMID:16821764] [10.1021/jm0601250]

Source

Source(1):

• Scientific Literature