Rac-2-phenyl-1,2-di(pyridin-3-yl)ethanol

ID: ALA3246570

PubChem CID: 12365811

Max Phase: Preclinical

Molecular Formula: C18H16N2O

Molecular Weight: 276.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(c1cccnc1)C(c1ccccc1)c1cccnc1

Standard InChI:  InChI=1S/C18H16N2O/c21-18(16-9-5-11-20-13-16)17(14-6-2-1-3-7-14)15-8-4-10-19-12-15/h1-13,17-18,21H

Standard InChI Key:  RXNOKUKSZNXQNB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.2207  -12.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819  -12.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807  -13.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956  -13.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119  -13.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091  -12.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937  -12.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380  -12.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411  -13.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653  -12.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777  -12.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541  -10.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446  -11.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180  -11.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322  -10.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288  -10.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971  -10.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040  -10.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  1  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3246570

   2-Phenyl-1,2-dipyridin-3-ylethanol

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: 276.34

Molecular Weight (Monoisotopic): 276.1263

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.74

CX Basic pKa: 5.32

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.29

References

1. Napoli JL, Counsell RE..  (1977)  New inhibitors of steroid 11beta-hydroxylase. Structure--activity relationship studies of metyrapone-like compounds.,  20  (6): [PMID:874952] [10.1021/jm00216a005]

Source

Source(1):

• Scientific Literature