General Information of the Compound
Compound ID
CP0238021
Compound Name
Avodart
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Synonyms
(1S,3aS,3bS,5aR,9aR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
(5-alpha,17-beta)-N-{2,5 bis(trifluoromethyl)phenyl}-3-oxo-4-azaandrost-1-ene-17-carboxamide;dutasteride
(5alpha,17beta)-N-(2,5-Bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide
Alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide
Avidart (TN)
Avodart
Avodart (TN)
Avodart, Dutasteride
Avolve
Avolve (TN)
Duagen
Duagen (TN)
Duprost (TN)
Dutagen (TN)
Dutas (TN)
Dutasteride
Dutasteride (JAN/USAN/INN)
Dutasteride [USAN]
GG 745
GG-745
GI 198745
GI-198745
GI-198745X
N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide
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Structure
Formula
C27H30F6N2O2
Molecular Weight
528.537
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
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InChIKey
JWJOTENAMICLJG-QWBYCMEYSA-N
CAS
164656-23-9
Physicochemical Property
logP
6.5761
Rotatable Bonds
2
Heavy Atom Count
37
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
37

"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: 6918296
SID: 14836607
ChEMBL ID
CHEMBL1200969
DrugBank ID
DB01126
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: PT04542, Bile salt export pump
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 29800 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Dutasteride )
Drug Name Dutasteride
Company GSK
Indication
Benign prostatic hyperplasia
Approved
Prostate cancer
Phase 3