General Information of the Compound
Compound ID
CP0378063
Compound Name
(5bR,7S,9aR)-1,7,10-Trimethyl-4-trifluoromethyl-1,5b,6,7,8,9,9a,10-octahydro-pyrido[2,3-b]carbazol-2-one
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Structure
Formula
C19H21F3N2O
Molecular Weight
350.384
Canonical SMILES
C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(cc(=O)n(C)c3cc1N2C)C(F)(F)F
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InChI
InChI=1S/C19H21F3N2O/c1-10-4-5-15-11(6-10)12-7-13-14(19(20,21)22)8-18(25)24(3)17(13)9-16(12)23(15)2/h7-11,15H,4-6H2,1-3H3/t10-,11+,15+/m0/s1
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InChIKey
YQTCSWKPQXVKOV-FIXISWKDSA-N
Physicochemical Property
logP
4.2793
Rotatable Bonds
0
Heavy Atom Count
25
Polar Areas
25.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 44377100
ChEMBL ID
CHEMBL161980
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)  1
1
IC50 = 54 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
Ki = 78 nM
   TI
   LI
   LO
   TS