General Information of the Compound
Compound ID
CP0206175
Compound Name
4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indazol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-butyramide
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Synonyms
BDBM50098215
CHEMBL7642
LS-30985
RWJ-58259
SCHEMBL14090275
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Structure
Formula
C40H42Cl2F2N8O3
Molecular Weight
791.731
Canonical SMILES
NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
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InChI
InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1
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InChIKey
KEDDGIDZMJSBEW-PXLJZGITSA-N
Physicochemical Property
logP
6.1482
Rotatable Bonds
15
Heavy Atom Count
55
Polar Areas
146.41
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
55

"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: 9832212
SID: 14791321
ChEMBL ID
CHEMBL7642
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: PT01871, Proteinase-activated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 5 nM
   TI
   LI
   LO
   TS
CL000213 EA.hy 926 Homo sapiens (Human)  1
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 0.15 nM
Clinical Information about the Compound
Drug 1 ( RWJ-58259 )
Drug Name RWJ-58259
Company RW Johnson Pharmaceutical Research Institute
Indication
Artery stenosis
Terminated
Target(s)
Proteinase activated receptor 1 (F2R)
Modulator