General Information of the Compound
Compound ID
CP0386314
Compound Name
(1S,2R,3S,4R,5S)-N-(3-acetamidopropyl)-4-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxamide
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Structure
Formula
C24H32ClN7O4
Molecular Weight
518.018
Canonical SMILES
CC(=O)NCCCNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc12
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InChI
InChI=1S/C24H32ClN7O4/c1-11(33)26-7-2-8-27-22(36)24-9-14(24)17(18(34)19(24)35)32-10-28-16-20(30-23(25)31-21(16)32)29-15(12-3-4-12)13-5-6-13/h10,12-15,17-19,34-35H,2-9H2,1H3,(H,26,33)(H,27,36)(H,29,30,31)/t14-,17-,18+,19+,24+/m1/s1
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InChIKey
KUYJEDZGNNWZHP-UJDROWKPSA-N
Physicochemical Property
logP
1.0054
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
154.29
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
Complexity
36

"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: 134157367
ChEMBL ID
CHEMBL3983143
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 534 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000088 Flp-In-293 Homo sapiens (Human)  1
1
Ki = 2310 nM
   TI
   LI
   LO
   TS
Protein ID: PT05120, Transmembrane domain-containing protein TMIGD3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1970 nM
   TI
   LI
   LO
   TS