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C5A

CAT: 0804-HY-P10653Size: 1 EachDry Ice: NoHazardous: No
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Description
C5A is a microbicidal peptide, anti-hepatitis C virus (HCV), and anti-HIV agent. C5A disrupts the membrane integrity of the HIV virion as well as the integrity of the conical capsid core that surrounds the viral genome. C5A inhibits in vitro infectivity of a broad range of primary HIV isolates in various primary target cells. C5A protects mice against vaginal and rectal HIV challenges[1].
CAS Number
811418-15-2
UNSPSC
12352209
Target
HCV; HIV
Type
Peptides
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/c5a.html
Smiles
O=C(N[C@@H](CC1=CNC2=CC=CC=C12)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(O)=O)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC3=CNC4=CC=CC=C34)C(N[C@@H](CC(O)=O)C(N[C@@H](CC5=CNC6=CC=CC=C56)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CS)C(N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](CC7=CC=CC=C7)C(N[C@@H](CCCCN)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CO)N
Molecular Formula
C109H155N25O29S
Molecular Weight
2311.61
References & Citations
[1]Gallay PA, et al. Protection Efficacy of C5A Against Vaginal and Rectal HIV Challenges in Humanized Mice. Open Virol J. 2018 Feb 28;12:1-13.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
Phase 3

Chemical Information

Swlrdiwdwicevlsdfk
CAS Number811418-15-2
PubChem CID71588316
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Molecular FormulaC109H155N25O29S
Molecular Weight2311.6
XLogP-3
Topological Polar Surface Area884
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count73
Heavy Atom Count164
Formal Charge0
Complexity5060
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CO)N
InChI
InChI=1S/C109H155N25O29S/c1-11-57(9)89(134-102(156)81(47-87(143)144)125-92(146)70(34-24-38-114-109(112)113)118-94(148)73(39-54(3)4)122-97(151)76(121-91(145)66(111)51-135)42-60-48-115-67-30-19-16-27-63(60)67)106(160)129-77(43-61-49-116-68-31-20-17-28-64(61)68)98(152)126-79(45-85(139)140)100(154)124-78(44-62-50-117-69-32-21-18-29-65(62)69)101(155)133-90(58(10)12-2)107(161)131-83(53-164)104(158)119-71(35-36-84(137)138)93(147)132-88(56(7)8)105(159)128-74(40-55(5)6)95(149)130-82(52-136)103(157)127-80(46-86(141)142)99(153)123-75(41-59-25-14-13-15-26-59)96(150)120-72(108(162)163)33-22-23-37-110/h13-21,25-32,48-50,54-58,66,70-83,88-90,115-117,135-136,164H,11-12,22-24,33-47,51-53,110-111H2,1-10H3,(H,118,148)(H,119,158)(H,120,150)(H,121,145)(H,122,151)(H,123,153)(H,124,154)(H,125,146)(H,126,152)(H,127,157)(H,128,159)(H,129,160)(H,130,149)(H,131,161)(H,132,147)(H,133,155)(H,134,156)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,162,163)(H4,112,113,114)/t57-,58-,66-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,88-,89-,90-/m0/s1
InChIKey
NCVXFGXGZCHVMI-KSSKPRPLSA-N
Chemical Structure
2D Structure
2D structure of Swlrdiwdwicevlsdfk
CAS: 811418-15-2
CID: 71588316
Formula: C109H155N25O29S
MW: 2311.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2311.6
XLogP3-3
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count73
Exact Mass2311.1176800
Monoisotopic Mass2310.1143252
Topological Polar Surface Area884 Ų
Heavy Atom Count164
Formal Charge0
Complexity5060
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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