General Information of the Compound
Compound ID
CP0082144
Compound Name
2,2,4-Trimethyl-1,2-dihydro-benzo[4,5]furo[3,2-g]quinoline
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Structure
Formula
C18H17NO
Molecular Weight
263.34
Canonical SMILES
CC1=CC(C)(C)Nc2cc3oc4ccccc4c3cc12
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InChI
InChI=1S/C18H17NO/c1-11-10-18(2,3)19-15-9-17-14(8-13(11)15)12-6-4-5-7-16(12)20-17/h4-10,19H,1-3H3
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InChIKey
ULCLTMWKULCMDY-UHFFFAOYSA-N
Physicochemical Property
logP
5.1934
Rotatable Bonds
0
Heavy Atom Count
20
Polar Areas
25.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 15458735
ChEMBL ID
CHEMBL328058
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 1847 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 181.97 nM
2 Ki = 184 nM