General Information of the Compound
Compound ID
CP0189556
Compound Name
GALETERONE
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Synonyms
(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
(3beta)-17-(1h-benzimidazol-1-yl)androsta-5,16-dien-3-ol
17-(1H-Benzimidazol-1-yl)androsta-5,16-dien-3beta-ol
851983-85-2
CHEMBL2105738
GTPL8638
Galaterone
Galeterone
Galeterone (USAN)
Galeterone [USAN:INN]
Galeterone, &gt
SCHEMBL939234
TOK 001
TOK-001
TOK-001(Galeterone)
UNII-WA33E149SW
VN/124
VN/124-1
WA33E149SW
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Structure
Formula
C26H32N2O
Molecular Weight
388.555
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2n1cnc2ccccc12
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InChI
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
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InChIKey
PAFKTGFSEFKSQG-PAASFTFBSA-N
CAS
851983-85-2
Physicochemical Property
logP
5.8108
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
38.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 11188409
SID: 16269434
ChEMBL ID
CHEMBL2105738
DrugBank ID
DB12415
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: PT00894, Androgen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1108 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 3350 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TOK-001 )
Drug Name TOK-001
Company Tokai Pharmaceuticals
Indication
Prostate cancer
Phase 2
Target(s)
Androgen receptor (AR)
 Target Info 
Inhibitor