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1 STOCK RECAP #PipelineProspector

Synopsis

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Chemistry

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Also known as: 2763602-16-8, Icotrokinra [inn], Muw8fp7hnz, Schembl23656544, Ex-a9714, Hy-p10587

Molecular Formula

C₉₀H₁₂₀N₂₀O₂₂S₂

Molecular Weight

1898.2 g/mol

InChI Key

IVFNYXYPMJQSGF-QMRCQSNESA-N

FDA UNII

MUW8FP7HNZ

1 2D Structure

Icotrokinra

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-acetamido-7-(4-acetamidobutyl)-16-(2-amino-2-oxoethyl)-13-[(1R)-1-hydroxyethyl]-3,3,20,20-tetramethyl-10-[(7-methyl-1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C90H120N20O22S2/c1-48-16-14-20-59-57(46-97-72(48)59)42-64-79(122)99-60(21-12-13-34-96-50(3)112)77(120)108-75(89(7,8)134-133-88(5,6)74(98-51(4)113)84(127)104-66(44-69(93)115)81(124)107-73(49(2)111)83(126)102-64)85(128)103-62(39-52-23-26-58(27-24-52)132-37-32-91)78(121)100-63(40-53-22-25-55-18-10-11-19-56(55)38-53)82(125)109-90(30-35-131-36-31-90)87(130)106-61(28-29-71(117)118)76(119)101-65(43-68(92)114)80(123)105-67(41-54-17-15-33-95-45-54)86(129)110(9)47-70(94)116/h10-11,14-20,22-27,33,38,45-46,49,60-67,73-75,97,111H,12-13,21,28-32,34-37,39-44,47,91H2,1-9H3,(H2,92,114)(H2,93,115)(H2,94,116)(H,96,112)(H,98,113)(H,99,122)(H,100,121)(H,101,119)(H,102,126)(H,103,128)(H,104,127)(H,105,123)(H,106,130)(H,107,124)(H,108,120)(H,109,125)(H,117,118)/t49-,60+,61+,62+,63+,64+,65+,66+,67+,73+,74-,75-/m1/s1

2.1.3 InChI Key

IVFNYXYPMJQSGF-QMRCQSNESA-N

2.2 Other Identifiers

2.2.1 UNII

MUW8FP7HNZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2763602-16-8

2. Icotrokinra [inn]

3. Muw8fp7hnz

4. Schembl23656544

5. Ex-a9714

6. Hy-p10587

7. Glycinamide, N-acetyl-3-mercapto-l-valyl-l-asparaginyl-l-threonyl-7-methyl-l-tryptophyl-n6-acetyl-l-lysyl-3-mercapto-l-valyl-o-(2-aminoethyl)-l-tyrosyl-3-(2-naphthalenyl)-l-alanyl-4-aminotetrahydro-2h-pyran-4-carbonyl-l-alpha-glutamyl-l-asparaginyl-3-(3-pyridinyl)-l-alanyl-n2-methyl-, Cyclic (1-->6)-disulfide

2.4 Create Date

2022-02-06

3 Chemical and Physical Properties

Molecular Formula	C₉₀H₁₂₀N₂₀O₂₂S₂
Molecular Weight	1898.2 g/mol
XLogP3	-3.4
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	40
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	709
Heavy Atom Count	134
Formal Charge	0
Complexity	4100
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1