General Information of the Compound
Compound ID
CP0532901
Compound Name
3-[[(1R)-2-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxo-5-[4-[[5-(trifluoromethyl)furan-2-yl]methyl]piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]amino]propylphosphonic acid
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Structure
Formula
C34H37F7N5O6P
Molecular Weight
775.659
Canonical SMILES
Cc1c(N2CCN(Cc3ccc(o3)C(F)(F)F)CC2)c(=O)n(C[C@H](NCCCP(O)(O)=O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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InChI
InChI=1S/C34H37F7N5O6P/c1-22-30(44-16-14-43(15-17-44)19-24-11-12-29(52-24)34(39,40)41)31(47)46(21-28(23-7-3-2-4-8-23)42-13-6-18-53(49,50)51)32(48)45(22)20-25-26(33(36,37)38)9-5-10-27(25)35/h2-5,7-12,28,42H,6,13-21H2,1H3,(H2,49,50,51)/t28-/m0/s1
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InChIKey
ZZWHEMAYCBWWEL-NDEPHWFRSA-N
Physicochemical Property
logP
5.35732
Rotatable Bonds
13
Heavy Atom Count
53
Polar Areas
133.18
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
53

"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: 87285550
ChEMBL ID
CHEMBL4550720
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.2 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 411 nM
   TI
   LI
   LO
   TS