General Information of the Compound
Compound ID
CP0402619
Compound Name
(5bR,9aR)-1-Methyl-10-propyl-4-trifluoromethyl-1,5b,6,7,8,9,9a,10-octahydro-pyrido[2,3-b]carbazol-2-one
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Structure
Formula
C20H23F3N2O
Molecular Weight
364.411
Canonical SMILES
CCCN1[C@@H]2CCCC[C@@H]2c2cc3c(cc(=O)n(C)c3cc12)C(F)(F)F
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InChI
InChI=1S/C20H23F3N2O/c1-3-8-25-16-7-5-4-6-12(16)13-9-14-15(20(21,22)23)10-19(26)24(2)17(14)11-18(13)25/h9-12,16H,3-8H2,1-2H3/t12-,16-/m1/s1
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InChIKey
LBZVKDVSMIHVGK-MLGOLLRUSA-N
Physicochemical Property
logP
4.8135
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
25.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 44377072
ChEMBL ID
CHEMBL165912
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 324 nM
   TI
   LI
   LO
   TS
2
IC50 = 27 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
Ki = 63 nM
   TI
   LI
   LO
   TS