1,2-diphenyl-2-(pyridin-3-yl)ethanol

ID: ALA3246571

PubChem CID: 12365812

Max Phase: Preclinical

Molecular Formula: C19H17NO

Molecular Weight: 275.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17NO/c21-19(16-10-5-2-6-11-16)18(15-8-3-1-4-9-15)17-12-7-13-20-14-17/h1-14,18-19,21H

Standard InChI Key:  GFGJRXBLJSDLFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.6966  -11.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5779  -12.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5767  -12.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -13.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944  -12.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916  -12.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830  -11.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4070  -12.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101  -12.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1132  -11.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209  -12.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5265  -11.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239  -10.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8097  -10.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069  -10.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938  -10.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013  -10.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   -9.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6879   -9.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797   -9.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865  -10.4991    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:

   

   ALA3246571

   1,2-Diphenyl-2-pyridin-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: 275.35

Molecular Weight (Monoisotopic): 275.1310

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: 5.20

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.25

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