General Information of the Compound
Compound ID
CP0374806
Compound Name
4-(5,7,7,10,10-pentamethyl-2-methylamino-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
C30H33N3O2
Molecular Weight
467.613
Canonical SMILES
CNc1ccc2N(C)c3cc4c(cc3C(=Nc2c1)c1ccc(cc1)C(O)=O)C(C)(C)CCC4(C)C
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InChI
InChI=1S/C30H33N3O2/c1-29(2)13-14-30(3,4)23-17-26-21(16-22(23)29)27(18-7-9-19(10-8-18)28(34)35)32-24-15-20(31-5)11-12-25(24)33(26)6/h7-12,15-17,31H,13-14H2,1-6H3,(H,34,35)
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InChIKey
WTZZZXPLWZFCHF-UHFFFAOYSA-N
Physicochemical Property
logP
7.0259
Rotatable Bonds
3
Heavy Atom Count
35
Polar Areas
64.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 44433353
ChEMBL ID
CHEMBL236488
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 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 100000 nM
   TI
   LI
   LO
   TS