General Information of the Compound
Compound ID
CP0399802
Compound Name
1-((R)-2-Amino-2-phenyl-ethyl)-3-(2-fluoro-3-methoxy-phenyl)-5-(2-methyl-benzyl)-[1,3,5]triazinane-2,4,6-trione
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Structure
Formula
C26H25FN4O4
Molecular Weight
476.508
Canonical SMILES
COc1cccc(c1F)-n1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(Cc2ccccc2C)c1=O
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InChI
InChI=1S/C26H25FN4O4/c1-17-9-6-7-12-19(17)15-29-24(32)30(16-20(28)18-10-4-3-5-11-18)26(34)31(25(29)33)21-13-8-14-22(35-2)23(21)27/h3-14,20H,15-16,28H2,1-2H3/t20-/m0/s1
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InChIKey
YGCSWHSHSWSFCM-FQEVSTJZSA-N
Physicochemical Property
logP
2.36532
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
101.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 44387918
ChEMBL ID
CHEMBL176029
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 = 29 nM
   TI
   LI
   LO
   TS