Givosiran

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

1 NDC API

1 NDC API

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6 Drug(s) in Development

6 Drug(s) in Development

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12 US Patents, 2 US Exclusivities

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Also known as:

Molecular Formula

C₇₈H₁₃₉N₁₁O₃₀

Molecular Weight

1711.0 g/mol

InChI Key

RUPXJRIDSUCQAN-PQNNUJSWSA-N

Fitusiran is under investigation in clinical trial NCT02554773 (An Open-label Extension Study of an Investigational Drug, ALN-AT3SC, in Patients With Moderate or Severe Hemophilia A or B).

1 2D Structure

Givosiran

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-12-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-12-oxododecanamide

2.1.2 InChI

InChI=1S/C78H139N11O30/c1-50-42-54(96)43-89(50)65(104)26-12-10-8-6-5-7-9-11-25-64(103)88-78(47-111-39-27-61(100)82-33-19-30-79-58(97)22-13-16-36-114-75-66(85-51(2)93)72(108)69(105)55(44-90)117-75,48-112-40-28-62(101)83-34-20-31-80-59(98)23-14-17-37-115-76-67(86-52(3)94)73(109)70(106)56(45-91)118-76)49-113-41-29-63(102)84-35-21-32-81-60(99)24-15-18-38-116-77-68(87-53(4)95)74(110)71(107)57(46-92)119-77/h50,54-57,66-77,90-92,96,105-110H,5-49H2,1-4H3,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H,85,93)(H,86,94)(H,87,95)(H,88,103)/t50-,54-,55-,56-,57-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-/m1/s1

2.1.3 InChI Key

RUPXJRIDSUCQAN-PQNNUJSWSA-N

2.1.4 Canonical SMILES

CC1CC(CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2C(C(C(C(O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCOC3C(C(C(C(O3)CO)O)O)NC(=O)C)COCCC(=O)NCCCNC(=O)CCCCOC4C(C(C(C(O4)CO)O)O)NC(=O)C)O

2.1.5 Isomeric SMILES

C[C@@H]1C[C@H](CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)COCCC(=O)NCCCNC(=O)CCCCO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O

2.2 Create Date

2016-05-29

3 Chemical and Physical Properties

Molecular Formula	C₇₈H₁₃₉N₁₁O₃₀
Molecular Weight	1711.0 g/mol
XLogP3	-5.9
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	63
Exact Mass	1709.9689321 g/mol
Monoisotopic Mass	1709.9689321 g/mol
Topological Polar Surface Area	597 Å²
Heavy Atom Count	119
Formal Charge	0
Complexity	2730
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1