Amy-101
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13,17-dimethyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
Molecular Identity
Amy-101
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13,17-dimethyl-28-[(1-methylindol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
PubChem CID: 131634231
2D Structure
Properties
C83H117N23O18S2
Molecular Formula
1789.10
Molecular Weight
g/mol
1787.8388
Exact Mass
Da
-2.1
XLogP
Drug-like (Lipinski: < 5)
692
TPSA
May have limited oral absorption
21
H-Bond Donors
23
H-Bond Acceptors
3770
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC2=CN(C3=CC=CC=C32)C)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)C)C)CC6=CN=CN6)CCCNC(=N)N)C(=O)N(C)C(C(C)CC)C(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NIsomeric SMILES
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC2=CN(C3=CC=CC=C32)C)CCC(=O)N)CC(=O)O)CC4=CNC5=CC=CC=C54)C)C)CC6=CN=CN6)CCCNC(=N)N)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@@H](CC7=CC=C(C=C7)O)NSynonyms(20)
Compstatin 40AMY-1011427001-89-54Z4DFR9BX7CP40Amy 101AMY101S3,S13-Cyclo(D-tyrolsyl-L-isoleucyl-L-cysteinyl-L-valyl-1-methyl-L-tryptophyl-L-glutaminyl-L-aspartyl-L-tryptophyl-N-methyl-L-glycyl-L-alanyl-L-histidyl-L-arginyl-L-cysteinyl-N-methyl-L-isoleucinamide)L-Isoleucinamide, D-tyrosyl-L-isoleucyl-L-cysteinyl-L-valyl-1-methyl-L-tryptophyl-L-glutaminyl-L-alpha-aspartyl-L-tryptophyl-N-methylglycyl-L-alanyl-L-histidyl-L-arginyl-L-cysteinyl-N2-methyl-, cyclic (3->13)-disulfideRefChem:112374C3 Inhibitor AMY-101C3 Complement Inhibitor AMY-1012-((7S,13S,19S,22S,28S)-34-(((2S,3S)-2-(((2R)-2-amino-3-(4-hydroxyphenyl)propanoyl)amino)-3-methylpentanoyl)amino)-4-(((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)-methylcarbamoyl)-25-(3-amino-3-oxopropyl)-7-(3-carbamimidamidopropyl)-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13,17-dimethyl-28-((1-methylindol-3-yl)methyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl)acetic acidAMY-101 acetate formUNII-4Z4DFR9BX7
Data from PubChem (NCBI)
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