2,5-Dihydroxymethyl-3,6-dimethylpyrazine

ID: ALA3753625

Cas Number: 909708-65-2

PubChem CID: 25192030

Max Phase: Preclinical

Molecular Formula: C8H12N2O2

Molecular Weight: 168.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(CO)c(C)nc1CO

Standard InChI:  InChI=1S/C8H12N2O2/c1-5-7(3-11)10-6(2)8(4-12)9-5/h11-12H,3-4H2,1-2H3

Standard InChI Key:  DLCVYRQRINMKBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  3  6  1  0
  6  7  1  0
  2  8  1  0
  9 10  1  0
  5  9  1  0
 11 12  1  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3753625

   Liguzinediol

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: 168.20

Molecular Weight (Monoisotopic): 168.0899

AlogP: 0.08

#Rotatable Bonds: 2

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 0.87

CX LogP: -1.57

CX LogD: -1.57

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -0.22

References

1. Zhu HH, Chen YQ, Cheng D, Li W, Wang TL, Wen HM, Chen L, Liu J..  (2016)  Synthesis and positive inotropic activity evaluation of liguzinediol metabolites.,  26  (3): [PMID:26725025] [10.1016/j.bmcl.2015.12.072]

Source

Source(1):

• Scientific Literature