(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol

ID: ALA4534211

Cas Number: 615253-61-7

PubChem CID: 503982

Product Number: S649988, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H33NO5

Molecular Weight: 319.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

Standard InChI:  InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1

Standard InChI Key:  TYTARGBBJQKLAJ-QKPAOTATSA-N

Molfile:  

 
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   34.3383   -8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3383   -8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0504   -9.3627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7624   -8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7624   -8.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0504   -7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4781   -7.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0504   -6.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6226   -7.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4763   -9.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1914   -8.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0504  -10.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3359  -10.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3359  -11.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6214  -11.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6214  -12.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9069  -13.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9049  -13.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1894  -14.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1841  -15.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4670  -15.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4615  -16.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  6  8  1  1
  1  9  1  6
  4 10  1  1
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4534211

   N-9-Methoxynonyldeoxynojirimycin hydrochloride

2. Parent:

   

   ALA4534211

   SP187

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.44

Molecular Weight (Monoisotopic): 319.2359

AlogP: 0.12

#Rotatable Bonds: 11

Polar Surface Area: 93.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: 8.37

CX LogP: 0.25

CX LogD: -0.76

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.40

Np Likeness Score: 0.81

References

1. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

Source

Source(1):

• Scientific Literature