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Chemistry

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Also known as: Chembl2220482, Db15080

Molecular Formula

C₁₉H₃₈N₄O₁₀

Molecular Weight

482.5 g/mol

InChI Key

KJBRSTPUILEBDR-YBNFDXCTSA-N

ELX-02 is under investigation in clinical trial NCT03309605 (Phase 1 Study of ELX-02 in Healthy Adult Subjects).

1 2D Structure

ELX-02

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

2.1.2 InChI

InChI=1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1

2.1.3 InChI Key

KJBRSTPUILEBDR-YBNFDXCTSA-N

2.1.4 Canonical SMILES

CC(C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)C(C)O)O)O)N)N)N)O)O)O)N

2.1.5 Isomeric SMILES

C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)[C@@H](C)O)O)O)N)N)N)O)O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl2220482

2. Db15080

2.3 Create Date

2013-05-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₈N₄O₁₀
Molecular Weight	482.5 g/mol
XLogP3	-5.5
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	482.25879342 g/mol
Monoisotopic Mass	482.25879342 g/mol
Topological Polar Surface Area	262 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	652
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1