General Information of the Compound
Compound ID
CP0444578
Compound Name
4-(2-ethanesulfonylamino-5,7,7,10,10-pentamethyl-7,8,9,10-tetrahydro-5H-5,13-diaza-benzo[4,5]cyclohepta[1,2-b]naphthalen-12-yl)-benzoic acid
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Structure
Formula
C31H35N3O4S
Molecular Weight
545.705
Canonical SMILES
CCS(=O)(=O)Nc1ccc2N(C)c3cc4c(cc3C(=Nc2c1)c1ccc(cc1)C(O)=O)C(C)(C)CCC4(C)C
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InChI
InChI=1S/C31H35N3O4S/c1-7-39(37,38)33-21-12-13-26-25(16-21)32-28(19-8-10-20(11-9-19)29(35)36)22-17-23-24(18-27(22)34(26)6)31(4,5)15-14-30(23,2)3/h8-13,16-18,33H,7,14-15H2,1-6H3,(H,35,36)
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InChIKey
MDQMXCOFHQWLMI-UHFFFAOYSA-N
Physicochemical Property
logP
6.7458
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
99.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 44433438
ChEMBL ID
CHEMBL428204
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: PT01930, Retinoic acid receptor RXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 840 nM
   TI
   LI
   LO
   TS
2
IC50 = 4900 nM
   TI
   LI
   LO
   TS