General Information of the Compound
Compound ID
CP0429113
Compound Name
US9040693, 31
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Structure
Formula
C23H19ClN4O5S2
Molecular Weight
531.015
Canonical SMILES
CNC(=O)c1scc2[nH]c(=O)n(-c3cc(ccc3Cl)S(=O)(=O)N3CCCc4ccccc34)c(=O)c12
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InChI
InChI=1S/C23H19ClN4O5S2/c1-25-21(29)20-19-16(12-34-20)26-23(31)28(22(19)30)18-11-14(8-9-15(18)24)35(32,33)27-10-4-6-13-5-2-3-7-17(13)27/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,25,29)(H,26,31)
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InChIKey
HXDRHIVZXXJJCF-UHFFFAOYSA-N
Physicochemical Property
logP
2.895
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
121.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 16656819
SID: 26516706
ChEMBL ID
CHEMBL3668008
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
IC50 = 272 nM
   TI
   LI
   LO
   TS