(3S,4S,5R,6R)-3-Aminomethyl-6-methylhexahydropyridazine-4,5-diol dihydrochloride

ID: ALA3216704

PubChem CID: 90664933

Max Phase: Preclinical

Molecular Formula: C6H17Cl2N3O2

Molecular Weight: 161.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1NN[C@@H](CN)[C@H](O)[C@@H]1O.Cl.Cl

Standard InChI:  InChI=1S/C6H15N3O2.2ClH/c1-3-5(10)6(11)4(2-7)9-8-3;;/h3-6,8-11H,2,7H2,1H3;2*1H/t3-,4+,5-,6+;;/m1../s1

Standard InChI Key:  DEGWHHLUXHOGOX-IEQLXSHESA-N

Molfile:  

     RDKit          2D

 13 11  0  0  0  0  0  0  0  0999 V2000
    3.7990   -0.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -0.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  8  9  1  1
  9 10  1  0
  7 11  1  6
  6 12  1  6
  5 13  1  1
M  END

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: 161.21

Molecular Weight (Monoisotopic): 161.1164

AlogP: -2.47

#Rotatable Bonds: 1

Polar Surface Area: 90.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa: 8.37

CX LogP: -2.34

CX LogD: -3.35

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.29

Np Likeness Score: 1.38

References

1. Moreno-Clavijo E, Carmona AT, Moreno-Vargas AJ, Rodríguez-Carvajal MA, Robina I..  (2010)  Synthesis and inhibitory activities of novel C-3 substituted azafagomines: a new type of selective inhibitors of α-L-fucosidases.,  18  (13): [PMID:20570156] [10.1016/j.bmc.2010.05.026]

Source

Source(1):

• Scientific Literature