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

ID: ALA4858789

Chembl Id: CHEMBL4858789

PubChem CID: 164616369

Max Phase: Preclinical

Molecular Formula: C18H38ClNO4

Molecular Weight: 331.50

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H37NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-18(14-20)17(23)16(22)15(21)13-19-18;/h15-17,19-23H,2-14H2,1H3;1H/t15-,16+,17-,18-;/m0./s1

Standard InChI Key:  OMCNHJYXBNRTEN-BDDNVUPGSA-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: 331.50

Molecular Weight (Monoisotopic): 331.2723

AlogP: 1.71

#Rotatable Bonds: 12

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: 2.36

CX LogD: 1.36

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: 1.15

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