General Information of the Compound
Compound ID
CP0396371
Compound Name
2-[3-[(3S,6S,9S,12R,15S)-9-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
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Structure
Formula
C37H46N8O7
Molecular Weight
714.824
Canonical SMILES
CN1[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C1=O
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InChI
InChI=1S/C37H46N8O7/c1-44-30(8-4-16-40-37(38)39)33(49)42-28(20-23-10-13-24-6-2-3-7-25(24)18-23)36(52)45-17-5-9-31(45)34(50)41-27(19-22-11-14-26(47)15-12-22)32(48)43-29(21-46)35(44)51/h2-3,6-7,10-15,18,27-31,46-47H,4-5,8-9,16-17,19-21H2,1H3,(H,41,50)(H,42,49)(H,43,48)(H4,38,39,40)/t27-,28+,29+,30+,31+/m1/s1
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InChIKey
UJQXTFFFQMOHCE-LVIOGHJBSA-N
Physicochemical Property
logP
-0.12783
Rotatable Bonds
9
Heavy Atom Count
52
Polar Areas
230.28
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
8
Complexity
52

"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: 137655149
ChEMBL ID
CHEMBL4092988
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: PT04108, Atypical chemokine receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02059, C-X-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS