General Information of the Compound
Compound ID
CP0345390
Compound Name
4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-amino]-benzoyl}-indol-1-yl)-butyric acid
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Synonyms
163136-03-6
1H-Indole-1-butanoicacid, 3-[3-[[bis[4-(2-methylpropyl)phenyl]methyl]amino]benzoyl]-
4-[3-[3-(bis[4-isobutylphenyl)methylamino]benzoyl]indol-1-yl]butyric acid
4-[3-[3-[bis(4-isobutylphenyl)methylamino]benzoyl]indol-1-yl]butyric acid
4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]indol-1-yl]butanoic acid
AC1L435G
BDBM50057477
CHEMBL25083
CTK0H5706
DTXSID80167524
FK-143
Fk 143
LACIBZRFAYFTOV-UHFFFAOYSA-N
SCHEMBL3504489
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Structure
Formula
C40H44N2O3
Molecular Weight
600.803
Canonical SMILES
CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
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InChI
InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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InChIKey
LACIBZRFAYFTOV-UHFFFAOYSA-N
CAS
163136-03-6
Physicochemical Property
logP
9.3356
Rotatable Bonds
14
Heavy Atom Count
45
Polar Areas
71.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
45

"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: 178077
SID: 12014665
ChEMBL ID
CHEMBL25083
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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38 nM
Protein ID: PT01489, 3-oxo-5-alpha-steroid 4-dehydrogenase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000109 COS-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 36 nM
Clinical Information about the Compound
Drug 1 ( FK-143 )
Drug Name FK-143
Indication
Prostate disease
Phase 2