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

ID: ALA3246572

PubChem CID: 3024177

Max Phase: Preclinical

Molecular Formula: C19H17NO

Molecular Weight: 275.35

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  NOZRNAWTJYEBSE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   19.2329  -11.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1142  -12.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1131  -13.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8211  -13.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5308  -13.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5279  -12.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8193  -11.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9433  -12.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9464  -13.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6495  -11.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3572  -12.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0629  -11.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0602  -11.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3460  -10.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6432  -11.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2301  -11.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9376  -10.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9343   -9.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2242   -9.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5160   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228  -10.7508    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:

   

   ALA3246572

   2,2-Diphenyl-1-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: 13.79

CX Basic pKa: 4.70

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

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