Pegunigalsidase alfa

Synopsis, Chemistry

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Also known as: Pegunigalsidase-alfa, Q27270744

Molecular Formula

C₂₄H₄₄N₆O₉

Molecular Weight

560.6 g/mol

InChI Key

CQPWQUAJPPFCDP-ROUUACIJSA-N

Pegunigalsidase alfa is under investigation in clinical trial NCT02921620 (Study to Evaluate the Safety and EffIcacy of PRX-102 on Gastrointestinal Symptoms in Nave Fabry Disease).

1 2D Structure

Pegunigalsidase alfa

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-6-[[4-[2-[2-[[4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoic acid

2.1.2 InChI

InChI=1S/C24H44N6O9/c25-17(23(35)36)5-1-3-11-27-19(31)7-9-21(33)29-13-15-39-16-14-30-22(34)10-8-20(32)28-12-4-2-6-18(26)24(37)38/h17-18H,1-16,25-26H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t17-,18-/m0/s1

2.1.3 InChI Key

CQPWQUAJPPFCDP-ROUUACIJSA-N

2.1.4 Canonical SMILES

C(CCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N

2.1.5 Isomeric SMILES

C(CCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Pegunigalsidase-alfa

2. Q27270744

2.3 Create Date

2016-08-16

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₄N₆O₉
Molecular Weight	560.6 g/mol
XLogP3	-8
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	24
Exact Mass	560.31697700 g/mol
Monoisotopic Mass	560.31697700 g/mol
Topological Polar Surface Area	252 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	719
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1