General Information of the Compound
Compound ID
CP0373227
Compound Name
tert-butyl 4-methyl-2,5-dioxo-1H-chromeno[3,4-f]quinoline-10-carboxylate
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Structure
Formula
C22H19NO5
Molecular Weight
377.396
Canonical SMILES
Cc1cc(=O)[nH]c2ccc3c4c(cccc4oc(=O)c3c12)C(=O)OC(C)(C)C
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InChI
InChI=1S/C22H19NO5/c1-11-10-16(24)23-14-9-8-12-18-13(20(25)28-22(2,3)4)6-5-7-15(18)27-21(26)19(12)17(11)14/h5-10H,1-4H3,(H,23,24)
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InChIKey
GZDRPOACXXCLTP-UHFFFAOYSA-N
Physicochemical Property
logP
4.05142
Rotatable Bonds
1
Heavy Atom Count
28
Polar Areas
89.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 44448708
ChEMBL ID
CHEMBL401711
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)  2
1
EC50 = 1.1 nM
   TI
   LI
   LO
   TS
2
IC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000099 SaOS-2 Homo sapiens (Human)  1
1
IC50 = 1.9 nM
   TI
   LI
   LO
   TS
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 8.7 nM
   TI
   LI
   LO
   TS