General Information of the Compound
Compound ID
CP0374803
Compound Name
4-[2-(butane-1-sulfonylamino)-5-ethyl-7,7,10,10-tetramethyl-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
C34H41N3O4S
Molecular Weight
587.786
Canonical SMILES
CCCCS(=O)(=O)Nc1ccc2N(CC)c3cc4c(cc3C(=Nc2c1)c1ccc(cc1)C(O)=O)C(C)(C)CCC4(C)C
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InChI
InChI=1S/C34H41N3O4S/c1-7-9-18-42(40,41)36-24-14-15-29-28(19-24)35-31(22-10-12-23(13-11-22)32(38)39)25-20-26-27(21-30(25)37(29)8-2)34(5,6)17-16-33(26,3)4/h10-15,19-21,36H,7-9,16-18H2,1-6H3,(H,38,39)
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InChIKey
UYVDRZNOCPBVAV-UHFFFAOYSA-N
Physicochemical Property
logP
7.9161
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
99.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 44433451
ChEMBL ID
CHEMBL396661
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 = 200 nM
   TI
   LI
   LO
   TS
2
IC50 = 320 nM
   TI
   LI
   LO
   TS