General Information of the Compound
Compound ID
CP0506323
Compound Name
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
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Structure
Formula
C30H41N5O4
Molecular Weight
535.689
Canonical SMILES
N[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
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InChI
InChI=1S/C30H41N5O4/c31-24(15-21-1-7-27(36)8-2-21)18-34-26(17-23-5-11-29(38)12-6-23)20-35-25(19-33-14-13-30(32)39)16-22-3-9-28(37)10-4-22/h1-12,24-26,33-38H,13-20,31H2,(H2,32,39)/t24-,25-,26-/m0/s1
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InChIKey
ORQHCKNXGKDRRO-GSDHBNRESA-N
Physicochemical Property
logP
1.54
Rotatable Bonds
17
Heavy Atom Count
39
Polar Areas
165.89
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
8
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11228475
SID: 87219444
ChEMBL ID
CHEMBL1081563
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04279, Protein Tat
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 19000 nM
   TI
   LI
   LO
   TS