General Information of the Compound
Compound ID
CP0376094
Compound Name
1-(3-Amino-3-thiophen-2-yl-propyl)-3-(2,6-difluoro-benzyl)-5-(3-methoxy-phenyl)-[1,3,5]triazinane-2,4,6-trione
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Structure
Formula
C24H22F2N4O4S
Molecular Weight
500.527
Canonical SMILES
COc1cccc(c1)-n1c(=O)n(CCC(N)c2cccs2)c(=O)n(Cc2c(F)cccc2F)c1=O
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InChI
InChI=1S/C24H22F2N4O4S/c1-34-16-6-2-5-15(13-16)30-23(32)28(11-10-20(27)21-9-4-12-35-21)22(31)29(24(30)33)14-17-18(25)7-3-8-19(17)26/h2-9,12-13,20H,10-11,14,27H2,1H3
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InChIKey
PCPCJYQXCOEAMN-UHFFFAOYSA-N
Physicochemical Property
logP
2.6476
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
101.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
35

"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: 44387908
ChEMBL ID
CHEMBL179023
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 27 nM
   TI
   LI
   LO
   TS