General Information of the Compound
Compound ID
CP0532904
Compound Name
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1,2-benzoxazol-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
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Structure
Formula
C33H32F4N6O3
Molecular Weight
636.65
Canonical SMILES
Cc1c(N2CCN(Cc3cccc4cnoc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
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InChI
InChI=1S/C33H32F4N6O3/c1-21-29(41-15-13-40(14-16-41)18-24-10-5-9-23-17-39-46-30(23)24)31(44)43(20-28(38)22-7-3-2-4-8-22)32(45)42(21)19-25-26(33(35,36)37)11-6-12-27(25)34/h2-12,17,28H,13-16,18-20,38H2,1H3/t28-/m0/s1
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InChIKey
IRVCWKXAYABBBQ-NDEPHWFRSA-N
Physicochemical Property
logP
4.68802
Rotatable Bonds
8
Heavy Atom Count
46
Polar Areas
102.53
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: 53239401
SID: 124348776
ChEMBL ID
CHEMBL4529324
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 > 300 nM
   TI
   LI
   LO
   TS