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Adaptavir (DAPTA)

CAT: 0957-S8501-02Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S8501-02Size:25 mg
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Description
Adaptavir (DAPTA, D-Ala-peptide T-amide, peptide T) is a water soluble potent, selective CCR5 antagonist which potently inhibits specific CD4-dependent binding of gp120 Bal (IC50 = 0.06 nM) and CM235 (IC50 = 0.32 nM) to CCR5.
CAS Number
106362-34-9
Synonyms
D-Ala-peptide T-amide, peptide T
Target
CCR
Activity
GPCR & G Protein
Molecular Formula
C35H56N10O15
Storage Conditions
2 years -80 in solvent

Chemical Information

Dapta
CAS Number106362-34-9
PubChem CID184644
IUPAC Name(2S)-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
Molecular FormulaC35H56N10O15
Molecular Weight856.9
XLogP-6.9
Topological Polar Surface Area437
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count24
Heavy Atom Count60
Formal Charge0
Complexity1530
SMILES
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)O
InChI
InChI=1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1
InChIKey
AKWRNBWMGFUAMF-ZESMOPTKSA-N
Chemical Structure
2D Structure
2D structure of Dapta
CAS: 106362-34-9
CID: 184644
Formula: C35H56N10O15
MW: 856.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight856.9
XLogP3-6.9
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count24
Exact Mass856.39266112
Monoisotopic Mass856.39266112
Topological Polar Surface Area437 Ų
Heavy Atom Count60
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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