General Information of the Compound
Compound ID
CP0377646
Compound Name
8-Cyano-1-(2-fluoro-benzyl)-7-(4-methoxy-phenyl)-6-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-4-oxo-1,4-dihydro-pyrrolo[1,2-a]pyrimidine-3-carboxylic acid cyclopentyl ester
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Structure
Formula
C37H36FN5O4
Molecular Weight
633.724
Canonical SMILES
COc1ccc(cc1)-c1c(CN(C)CCc2ccccn2)n2c(c1C#N)n(Cc1ccccc1F)cc(C(=O)OC1CCCC1)c2=O
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InChI
InChI=1S/C37H36FN5O4/c1-41(20-18-27-10-7-8-19-40-27)24-33-34(25-14-16-28(46-2)17-15-25)30(21-39)35-42(22-26-9-3-6-13-32(26)38)23-31(36(44)43(33)35)37(45)47-29-11-4-5-12-29/h3,6-10,13-17,19,23,29H,4-5,11-12,18,20,22,24H2,1-2H3
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InChIKey
RSFJYMCZBQYEDZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.00458
Rotatable Bonds
11
Heavy Atom Count
47
Polar Areas
101.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
47

"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: 44352515
ChEMBL ID
CHEMBL339211
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
Ki = 260 nM
   TI
   LI
   LO
   TS