General Information of the Compound
Compound ID
CP0374712
Compound Name
(R)-1,2,3,3,8-Pentamethyl-5-trifluoromethyl-1,2,3,8-tetrahydro-pyrrolo[3,2-g]quinolin-7-one
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Structure
Formula
C17H19F3N2O
Molecular Weight
324.346
Canonical SMILES
C[C@H]1N(C)c2cc3n(C)c(=O)cc(c3cc2C1(C)C)C(F)(F)F
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InChI
InChI=1S/C17H19F3N2O/c1-9-16(2,3)12-6-10-11(17(18,19)20)7-15(23)22(5)13(10)8-14(12)21(9)4/h6-9H,1-5H3/t9-/m1/s1
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InChIKey
IOUKYANHUBKAIN-SECBINFHSA-N
Physicochemical Property
logP
3.6732
Rotatable Bonds
0
Heavy Atom Count
23
Polar Areas
25.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 44377091
ChEMBL ID
CHEMBL349631
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 = 56 nM
   TI
   LI
   LO
   TS
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
Ki = 33 nM
   TI
   LI
   LO
   TS