General Information of the Compound
Compound ID
CP0876238
Compound Name
(2R,6S)-4-(6-mino-imidazo[1,2-a]pyridin-5-yl)-1,7-dimethyl-10-oxa-4-aza-tricyclo[5.2.1.*2,6]decane-3,5-dione
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Structure
Formula
C17H18N4O3
Molecular Weight
326.356
Canonical SMILES
CC12CCC(C)(O1)[C@H]1C(=O)N(c3c(N)ccc4nccn34)C(=O)[C@H]12
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InChI
InChI=1S/C17H18N4O3/c1-16-5-6-17(2,24-16)12-11(16)14(22)21(15(12)23)13-9(18)3-4-10-19-7-8-20(10)13/h3-4,7-8,11-12H,5-6,18H2,1-2H3/t11-,12+,16?,17?
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InChIKey
RMEGAJCBGZGRNA-GKUGFIGPSA-N
Physicochemical Property
logP
1.3635
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
89.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 44454083
ChEMBL ID
CHEMBL271261
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
CL000284 MDA-MB-453 Homo sapiens (Human)  2
1
IC50 = 70 nM
   TI
   LI
   LO
   TS
2
Ki = 27 nM
   TI
   LI
   LO
   TS