(6-ethynyl-5-hydroxypyridine-3,4-diyl)dimethanol

ID: ALA3245268

PubChem CID: 90655688

Max Phase: Preclinical

Molecular Formula: C9H9NO3

Molecular Weight: 179.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1ncc(CO)c(CO)c1O

Standard InChI:  InChI=1S/C9H9NO3/c1-2-8-9(13)7(5-12)6(4-11)3-10-8/h1,3,11-13H,4-5H2

Standard InChI Key:  BNTNCBMAUUUODG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.2027  -22.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027  -23.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080  -23.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133  -23.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133  -22.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080  -21.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938  -21.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080  -21.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157  -20.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222  -21.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287  -22.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949  -23.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878  -23.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 12 13  3  0
  2 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3245268

   2-Ethynyl-4,5-bis(hydroxymethyl)pyridin-3-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: 179.17

Molecular Weight (Monoisotopic): 179.0582

AlogP: -0.25

#Rotatable Bonds: 2

Polar Surface Area: 73.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.66

CX Basic pKa: 3.54

CX LogP: -0.55

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: 0.40

References

1. Korytnyk W, Angelino N..  (1977)  Vitamin B6 antagonists obtained by replacing or modifying the 2-methyl group.,  20  (6): [PMID:559765] [10.1021/jm00216a002]

Source

Source(1):

• Scientific Literature