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Capsid assembly inhibitor

CAT: 0804-HY-P10805Size: 1 EachDry Ice: NoHazardous: No
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Description
Capsid assembly inhibitor is a 12-mer peptide that binds the capsid (CA) domain of Gag and inhibits assembly of immature- and mature-like HIV-1 capsid particles in vitro[1].
CAS Number
865292-94-0
UNSPSC
12352209
Target
HIV
Type
Peptides
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O=C(N[C@@H]([C@H](O)C)C(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](CC2=CC=C(C=C2)O)C(N[C@@H](CC3=CC=C(C=C3)O)C(NCC(N4[C@@H](CCC4)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H]([C@@H](C)CC)N
Molecular Formula
C69H96N12O22
Molecular Weight
1445.57
References & Citations
[1]Sticht J, et al. A peptide inhibitor of HIV-1 assembly in vitro. Nat Struct Mol Biol. 2005 Aug;12 (8) :671-7.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Capsid assembly inhibitor
CAS Number865292-94-0
PubChem CID16134031
IUPAC Name(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC69H96N12O22
Molecular Weight1445.6
XLogP-0.7
Topological Polar Surface Area547
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count23
Rotatable Bond Count42
Heavy Atom Count103
Formal Charge0
Complexity2920
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N4CCC[C@H]4C(=O)O)N
InChI
InChI=1S/C69H96N12O22/c1-8-37(6)57(70)67(100)80-58(38(7)82)68(101)79-49(29-39-13-10-9-11-14-39)63(96)72-44(24-25-54(86)87)60(93)77-50(32-55(88)89)65(98)74-45(27-35(2)3)61(94)73-46(28-36(4)5)62(95)78-51(33-56(90)91)66(99)76-48(31-41-18-22-43(84)23-19-41)64(97)75-47(30-40-16-20-42(83)21-17-40)59(92)71-34-53(85)81-26-12-15-52(81)69(102)103/h9-11,13-14,16-23,35-38,44-52,57-58,82-84H,8,12,15,24-34,70H2,1-7H3,(H,71,92)(H,72,96)(H,73,94)(H,74,98)(H,75,97)(H,76,99)(H,77,93)(H,78,95)(H,79,101)(H,80,100)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t37-,38+,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-/m0/s1
InChIKey
JDAIGQZJUIFFAV-OZHFILRDSA-N
Chemical Structure
2D Structure
2D structure of Capsid assembly inhibitor
CAS: 865292-94-0
CID: 16134031
Formula: C69H96N12O22
MW: 1445.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1445.6
XLogP3-0.7
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count23
Rotatable Bond Count42
Exact Mass1444.67621274
Monoisotopic Mass1444.67621274
Topological Polar Surface Area547 Ų
Heavy Atom Count103
Formal Charge0
Complexity2920
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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