General Information of the Compound
Compound ID
CP0433755
Compound Name
4-[5,7,7,10,10-pentamethyl-2-(3-trifluoromethyl-benzoylamino)-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
C37H34F3N3O3
Molecular Weight
625.691
Canonical SMILES
CN1c2ccc(NC(=O)c3cccc(c3)C(F)(F)F)cc2N=C(c2ccc(cc2)C(O)=O)c2cc3c(cc12)C(C)(C)CCC3(C)C
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InChI
InChI=1S/C37H34F3N3O3/c1-35(2)15-16-36(3,4)28-20-31-26(19-27(28)35)32(21-9-11-22(12-10-21)34(45)46)42-29-18-25(13-14-30(29)43(31)5)41-33(44)23-7-6-8-24(17-23)37(38,39)40/h6-14,17-20H,15-16H2,1-5H3,(H,41,44)(H,45,46)
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InChIKey
JGKPJVJJADMAAV-UHFFFAOYSA-N
Physicochemical Property
logP
9.2553
Rotatable Bonds
4
Heavy Atom Count
46
Polar Areas
82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
46

"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: 44433397
ChEMBL ID
CHEMBL236919
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 = 4100 nM
   TI
   LI
   LO
   TS
2
IC50 = 4200 nM
   TI
   LI
   LO
   TS