General Information of the Compound
Compound ID
CP0373339
Compound Name
4-{5-ethyl-2-[2-(4-fluoro-phenyl)-acetylamino]-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
C38H38FN3O3
Molecular Weight
603.738
Canonical SMILES
CCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2N=C(c2ccc(cc2)C(O)=O)c2cc3c(cc12)C(C)(C)CCC3(C)C
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InChI
InChI=1S/C38H38FN3O3/c1-6-42-32-16-15-27(40-34(43)19-23-7-13-26(39)14-8-23)20-31(32)41-35(24-9-11-25(12-10-24)36(44)45)28-21-29-30(22-33(28)42)38(4,5)18-17-37(29,2)3/h7-16,20-22H,6,17-19H2,1-5H3,(H,40,43)(H,44,45)
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InChIKey
LYCNMFMZQGELCV-UHFFFAOYSA-N
Physicochemical Property
logP
8.6946
Rotatable Bonds
6
Heavy Atom Count
45
Polar Areas
82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
45

"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: 44433404
ChEMBL ID
CHEMBL237800
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 = 720 nM
   TI
   LI
   LO
   TS
2
IC50 = 1200 nM
   TI
   LI
   LO
   TS