Adaptavir (DAPTA)

CAT: 0957-S8501-5mgSize: 5 mgDry Ice: YesHazardous: No

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CAT#:0957-S8501-5mgSize:5 mg

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CAS Number

106362-34-9

Synonyms

D-Ala-peptide T-amide, peptide T

Target

CCR

Applications

GPCR & G Protein

Smiles

CC (C (C (=O) N) NC (=O) C (CC1=CC=C (C=C1) O) NC (=O) C (CC (=O) N) NC (=O) C (C (C) O) NC (=O) C (C (C) O) NC (=O) C (C (C) O) NC (=O) C (CO) NC (=O) C (C) N) O

Molecular Formula

C35H56N10O15

Additionnal Information

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.

Storage Conditions

2 years -80 in solvent

Chemical Information

Dapta

CAS Number	106362-34-9
PubChem CID	184644
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 Formula	C35H56N10O15
Molecular Weight	856.9
XLogP	-6.9
Topological Polar Surface Area	437
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	24
Heavy Atom Count	60
Formal Charge	0
Complexity	1530

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

CAS: 106362-34-9

CID: 184644

Formula: C35H56N10O15

MW: 856.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	856.9
XLogP3	-6.9
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	24
Exact Mass	856.39266112
Monoisotopic Mass	856.39266112
Topological Polar Surface Area	437 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1530
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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464332	DAPTA acetate

Adaptavir (DAPTA)

Chemical Information

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