General Information of the Compound
Compound ID
CP0482894
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
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Structure
Formula
C33H32F4N6O2S
Molecular Weight
652.718
Canonical SMILES
Cc1c(N2CCN(Cc3nc4ccccc4s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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InChI
InChI=1S/C33H32F4N6O2S/c1-21-30(41-16-14-40(15-17-41)20-29-39-27-12-5-6-13-28(27)46-29)31(44)43(19-26(38)22-8-3-2-4-9-22)32(45)42(21)18-23-24(33(35,36)37)10-7-11-25(23)34/h2-13,26H,14-20,38H2,1H3/t26-/m0/s1
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InChIKey
DUWFGEMMZDOIBM-SANMLTNESA-N
Physicochemical Property
logP
5.15652
Rotatable Bonds
8
Heavy Atom Count
46
Polar Areas
89.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
46

"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: 53239184
SID: 124348550
ChEMBL ID
CHEMBL4436375
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 = 48 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4900 nM
   TI
   LI
   LO
   TS