Details of the Drug

General Information of Drug (ID: DMS0GA6)

Drug Name

AMY-101

Synonyms

UNII-4Z4DFR9BX7; 4Z4DFR9BX7; 1427001-89-5 (free base); Compstatin 40; Compstatin analog peptide CP40; CHEMBL4297260; 1427001-89-5; 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)-disulfide; S3,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)

Indication

Disease Entry	ICD 11	Status	REF
Gingivitis	DA0B	Phase 2	[1]
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Drug Type

Peptide

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1789.1

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C83H117N23O18S2
IUPAC Name: 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
Canonical 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)N
InChI: InChI=1S/C83H117N23O18S2/c1-11-43(5)68(103-72(114)53(84)30-46-23-25-50(107)26-24-46)80(122)100-61-39-125-126-40-62(82(124)106(10)69(70(86)112)44(6)12-2)101-73(115)55(21-17-29-90-83(87)88)94-76(118)58(33-49-36-89-41-92-49)96-71(113)45(7)93-65(109)38-105(9)81(123)60(31-47-35-91-54-20-15-13-18-51(47)54)99-77(119)59(34-66(110)111)97-74(116)56(27-28-64(85)108)95-75(117)57(98-79(121)67(42(3)4)102-78(61)120)32-48-37-104(8)63-22-16-14-19-52(48)63/h13-16,18-20,22-26,35-37,41-45,53,55-62,67-69,91,107H,11-12,17,21,27-34,38-40,84H2,1-10H3,(H2,85,108)(H2,86,112)(H,89,92)(H,93,109)(H,94,118)(H,95,117)(H,96,113)(H,97,116)(H,98,121)(H,99,119)(H,100,122)(H,101,115)(H,102,120)(H,103,114)(H,110,111)(H4,87,88,90)/t43-,44-,45-,53+,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/m0/s1
InChIKey: MUSGYEMSJUFFHT-UWABRSFTSA-N

Cross-matching ID

PubChem CID: 131634231
CAS Number: 1427001-89-5
DrugBank ID: DB14803
TTD ID: DSI31T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Complement C3 (CO3)	TTJGY7A	CO3_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Clinical pipeline report, company report or official report of Amyndas.
2	The first case of COVID-19 treated with the complement C3 inhibitor AMY-101. Clin Immunol. 2020 Jun;215:108450.