(2S,3R,4R,5S)-2-decyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

ID: ALA4859599

Chembl Id: CHEMBL4859599

PubChem CID: 164614253

Max Phase: Preclinical

Molecular Formula: C16H34ClNO4

Molecular Weight: 303.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C16H33NO4.ClH/c1-2-3-4-5-6-7-8-9-10-16(12-18)15(21)14(20)13(19)11-17-16;/h13-15,17-21H,2-12H2,1H3;1H/t13-,14+,15-,16-;/m0./s1

Standard InChI Key:  WKNPQWSDOVRDOQ-AEHWYBPMSA-N

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: 303.44

Molecular Weight (Monoisotopic): 303.2410

AlogP: 0.93

#Rotatable Bonds: 10

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: 12.84

CX Basic pKa: 8.36

CX LogP: 1.47

CX LogD: 0.47

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: 1.26

References

1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY..  (2021)  Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives.,  224  [PMID:34340042] [10.1016/j.ejmech.2021.113716]

Source

Source(1):

• Scientific Literature