General Information of the Compound
Compound ID
CP0483839
Compound Name
(15R)-7-(trifluoromethyl)-17-oxa-4,11-diazatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1,3(8),6,9-tetraen-5-one
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Structure
Formula
C15H13F3N2O2
Molecular Weight
310.275
Canonical SMILES
FC(F)(F)c1cc(=O)[nH]c2cc3OC[C@H]4CCCN4c3cc12
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InChI
InChI=1S/C15H13F3N2O2/c16-15(17,18)10-5-14(21)19-11-6-13-12(4-9(10)11)20-3-1-2-8(20)7-22-13/h4-6,8H,1-3,7H2,(H,19,21)/t8-/m1/s1
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InChIKey
SGECBUYSUSBIRA-MRVPVSSYSA-N
Physicochemical Property
logP
2.9081
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
45.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 9839661
SID: 14800912
ChEMBL ID
CHEMBL227749
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
EC50 = 26 nM
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
Ki = 27 nM
   TI
   LI
   LO
   TS