2-Hexyl-6-hydroxymethyl-piperidine-3,4,5-triol

ID: ALA364554

Cas Number: 11075-17-5

PubChem CID: 44395719

Product Number: C329531, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H25NO4

Molecular Weight: 247.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC1NC(CO)C(O)C(O)C1O

Standard InChI:  InChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3

Standard InChI Key:  CNCWFVJLRHKDJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.1375    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  1  1  0
  4  1  1  0
  5  3  1  0
  6  4  1  0
  7  1  1  0
  8  3  1  0
  9  4  1  0
 10  5  1  0
 11  6  1  0
 12 10  1  0
 13 11  1  0
 14 15  1  0
 15 16  1  0
 16 13  1  0
 17 14  1  0
  5  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA364554

   Carboxypeptidase A from bovine pancreas

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: 247.33

Molecular Weight (Monoisotopic): 247.1784

AlogP: -0.63

#Rotatable Bonds: 6

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: 8.35

CX LogP: -0.17

CX LogD: -1.16

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.40

Np Likeness Score: 1.94

References

1. Godin G, Compain P, Martin OR, Ikeda K, Yu L, Asano N..  (2004)  Alpha-1-C-alkyl-1-deoxynojirimycin derivatives as potent and selective inhibitors of intestinal isomaltase: remarkable effect of the alkyl chain length on glycosidase inhibitory profile.,  14  (24): [PMID:15546715] [10.1016/j.bmcl.2004.09.086]

Source

Source(1):

• Scientific Literature