General Information of the Compound
Compound ID
CP0854724
Compound Name
N-(5-((3,7-difluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-1-((R)-1-morpholinopropan-2-yl)-1H-benzo[d]imidazol-2(3H)-ylidene)cyanamide
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Structure
Formula
C30H27F2N5O2
Molecular Weight
527.575
Canonical SMILES
C[C@H](CN1CCOCC1)n1/c(=N\C#N)[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc21
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InChI
InChI=1S/C30H27F2N5O2/c1-19(16-36-9-11-38-12-10-36)37-28-8-5-20(14-27(28)35-30(37)34-18-33)13-24-22-3-2-4-26(32)25(22)17-39-29-15-21(31)6-7-23(24)29/h2-8,13-15,19H,9-12,16-17H2,1H3,(H,34,35)/b24-13+/t19-/m1/s1
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InChIKey
UGJBOQWJBNYSSP-NZYROCMPSA-N
Physicochemical Property
logP
5.00388
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
78.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 57748789
ChEMBL ID
CHEMBL4091539
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: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki <= 10 nM
   TI
   LI
   LO
   TS