threo-1,2-di(pyridin-3-yl)propan-1-ol

ID: ALA3246573

PubChem CID: 90672657

Max Phase: Preclinical

Molecular Formula: C13H14N2O

Molecular Weight: 214.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cccnc1)[C@@H](O)c1cccnc1

Standard InChI:  InChI=1S/C13H14N2O/c1-10(11-4-2-6-14-8-11)13(16)12-5-3-7-15-9-12/h2-10,13,16H,1H3/t10-,13+/m0/s1

Standard InChI Key:  CFAQETAOZPEMMZ-GXFFZTMASA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.0957  -16.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568  -16.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557  -17.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705  -17.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870  -17.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841  -16.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688  -16.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130  -16.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162  -17.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259  -16.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403  -16.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527  -15.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501  -15.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290  -14.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196  -15.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929  -15.1805    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  6
  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
  1 16  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3246573

   (1R,2S)-1,2-dipyridin-3-ylpropan-1-ol

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: 214.27

Molecular Weight (Monoisotopic): 214.1106

AlogP: 2.31

#Rotatable Bonds: 3

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: 13.83

CX Basic pKa: 5.45

CX LogP: 1.21

CX LogD: 1.20

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.85

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