General Information of the Compound
Compound ID
CP0051650
Compound Name
5-(3-Bromo-5-methyl-phenyl)-2,2,4-trimethyl-2,5-dihydro-1H-6-oxa-1-aza-chrysene
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Structure
Formula
C26H24BrNO
Molecular Weight
446.388
Canonical SMILES
CC1=CC(C)(C)Nc2ccc3-c4ccccc4OC(c4cc(C)cc(Br)c4)c3c12
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InChI
InChI=1S/C26H24BrNO/c1-15-11-17(13-18(27)12-15)25-24-20(19-7-5-6-8-22(19)29-25)9-10-21-23(24)16(2)14-26(3,4)28-21/h5-14,25,28H,1-4H3
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InChIKey
BDYFDDGUXXUNJN-UHFFFAOYSA-N
Physicochemical Property
logP
7.51372
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
29

"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: 10503520
SID: 15528526
ChEMBL ID
CHEMBL101907
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 = 1236 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3499 nM
Protein ID: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 166 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 42 nM
Protein ID: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  2
1
EC50 = 17 nM
   TI
   LI
   LO
   TS
2
IC50 = 1100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.87 nM