1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

2.1.2 InChI

InChI=1S/C24H32FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1

2.1.3 InChI Key

IRIRASPSMMWZOM-CJRSTVEYSA-N

2.1.4 Canonical SMILES

C1C(C(C(C(N1CCCCCOCC2=CC(=C(C=C2)C3=CC=CC=C3)F)CO)O)O)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H]([C@@H]([C@@H](N1CCCCCOCC2=CC(=C(C=C2)C3=CC=CC=C3)F)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

2X6NHN9RRN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Chembl3354637

2. 1633666-49-5

3. Nizubaglustat [inn]

4. 2x6nhn9rrn

5. Schembl17132922

6. Bdbm50028257

7. Hy-148786

8. Cs-0641057

9. (2s,3r,4r,5s)-1-[5-[(2-fluoro[1,1'-biphenyl]-4-yl)methoxy]pentyl]-2-(hydroxymethyl)-3,4,5-piperidinetriol

10. (2s,3r,4r,5s)-1-{5-[(2-fluoro-[1,1'-biphenyl]-4- Yl)methoxy]pentyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

11. 3,4,5-piperidinetriol, 1-[5-[(2-fluoro[1,1'-biphenyl]-4-yl)methoxy]pentyl]-2-(hydroxymethyl)-, (2s,3r,4r,5s)-

2.4 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂FNO₅
Molecular Weight	433.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	93.4
Heavy Atom Count	31
Formal Charge	0
Complexity	506
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Nizubaglustat

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