General Information of the Compound
Compound ID
CP0851418
Compound Name
N-(5-((3,7-difluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-1-((7S,8aS)-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)-1H-benzo[d]imidazol-2(3H)-ylidene)cyanamide
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Structure
Formula
C30H25F2N5O2
Molecular Weight
525.559
Canonical SMILES
N#C/N=c1/[nH]c2cc(/C=C3/c4ccc(F)cc4OCc4c(F)cccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
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InChI
InChI=1S/C30H25F2N5O2/c31-19-5-6-23-24(22-2-1-3-26(32)25(22)16-39-29(23)12-19)10-18-4-7-28-27(11-18)35-30(34-17-33)37(28)20-13-21-15-38-9-8-36(21)14-20/h1-7,10-12,20-21H,8-9,13-16H2,(H,34,35)/b24-10+/t20-,21-/m0/s1
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InChIKey
FKIABHJHRFTRQF-QRQYZTNLSA-N
Physicochemical Property
logP
4.75628
Rotatable Bonds
2
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: 57748723
ChEMBL ID
CHEMBL4066645
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