General Information of the Compound
Compound ID
CP0433534
Compound Name
7-Chloro-2-oxo-4-(2-piperidin-2-yl-ethoxy)-3-((S)-3,4,5-trimethyl-phenyl)-1,2-dihydro-quinoline-6-carboxylic acid [1,2,5]thiadiazol-3-ylamide
    Show/Hide
Structure
Formula
C28H30ClN5O3S
Molecular Weight
552.1
Canonical SMILES
Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCCCN2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
    Show/Hide
InChI
InChI=1S/C28H30ClN5O3S/c1-15-10-18(11-16(2)17(15)3)25-26(37-9-7-19-6-4-5-8-30-19)21-12-20(22(29)13-23(21)32-28(25)36)27(35)33-24-14-31-38-34-24/h10-14,19,30H,4-9H2,1-3H3,(H,32,36)(H,33,34,35)/t19-/m0/s1
    Show/Hide
InChIKey
BEDCPQWYYPUQGP-IBGZPJMESA-N
Physicochemical Property
logP
5.78856
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
109
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44395462
ChEMBL ID
CHEMBL433594
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.55 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.6 nM
   TI
   LI
   LO
   TS