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AMY-101

CAT: 0926-CHC00189-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CHC00189-01Size:5 mg
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CAS Number
1427001-89-5
Smiles
C1=CC=C (C=C1) C2=NNC (=N2) C (C3=CC=C (C=C3) F) N
Molecular Formula
C83H117N23O18S2
Molecular Weight
1,789.1 g/mol
Controlled
No

Chemical Information

Amy-101

AMY-101, also known as compstatin 40, is a peptidic inhibitor of the central complement component C3. AMY-101 is under investigation in clinical trial NCT03694444 (A Study of the C3 Complement Inhibitor AMY-101 in Adults With Gingivitis).

CAS Number1427001-89-5
PubChem CID131634231
IUPAC Name2-[(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 FormulaC83H117N23O18S2
Molecular Weight1789.1
XLogP-2.1
Topological Polar Surface Area692
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count23
Rotatable Bond Count30
Heavy Atom Count126
Formal Charge0
Complexity3770
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
Chemical Structure
2D Structure
2D structure of Amy-101
CAS: 1427001-89-5
CID: 131634231
Formula: C83H117N23O18S2
MW: 1789.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1789.1
XLogP3-2.1
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count23
Rotatable Bond Count30
Exact Mass1787.83883632
Monoisotopic Mass1787.83883632
Topological Polar Surface Area692 Ų
Heavy Atom Count126
Formal Charge0
Complexity3770
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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