Icotrokinra
(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
Molecular Identity
Icotrokinra
(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
PubChem CID: 162462321
2D Structure
Properties
C90H120N20O22S2
Molecular Formula
1898.20
Molecular Weight
g/mol
1896.8327
Exact Mass
Da
-3.4
XLogP
Drug-like (Lipinski: < 5)
709
TPSA
May have limited oral absorption
20
H-Bond Donors
26
H-Bond Acceptors
4100
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2C(=CC=C1)C(=CN2)CC3C(=O)NC(C(=O)NC(C(SSC(C(C(=O)NC(C(=O)NC(C(=O)N3)C(C)O)CC(=O)N)NC(=O)C)(C)C)(C)C)C(=O)NC(CC4=CC=C(C=C4)OCCN)C(=O)NC(CC5=CC6=CC=CC=C6C=C5)C(=O)NC7(CCOCC7)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC8=CN=CC=C8)C(=O)N(C)CC(=O)N)CCCCNC(=O)CIsomeric SMILES
SMILES: CC1=C2C(=CC=C1)C(=CN2)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(SSC([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)[C@@H](C)O)CC(=O)N)NC(=O)C)(C)C)(C)C)C(=O)N[C@@H](CC4=CC=C(C=C4)OCCN)C(=O)N[C@@H](CC5=CC6=CC=CC=C6C=C5)C(=O)NC7(CCOCC7)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CN=CC=C8)C(=O)N(C)CC(=O)N)CCCCNC(=O)CSynonyms(20)
Icotrokinra2763602-16-8MUW8FP7HNZRefChem:1087147JNJ-77242113JNJ-2113IcotydeGlycinamide, 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)-disulfidePN-235icotrokinra [INN]Icotrokinra [WHO-DD]Icotrokinra (USAN/INN)ICOTROKINRA [USAN]orb2664463SCHEMBL23656544
Data from PubChem (NCBI)
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