General Information of the Compound
Compound ID
CP0067982
Compound Name
1-methyl-5-(2-oxo-5,5-di(thiophen-2-yl)-1,2,3,5-tetrahydrobenzo[e][1,4]oxazepin-7-yl)-1H-pyrrole-2-carbonitrile
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Structure
Formula
C23H17N3O2S2
Molecular Weight
431.542
Canonical SMILES
Cn1c(ccc1-c1ccc2NC(=O)COC(c3cccs3)(c3cccs3)c2c1)C#N
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InChI
InChI=1S/C23H17N3O2S2/c1-26-16(13-24)7-9-19(26)15-6-8-18-17(12-15)23(20-4-2-10-29-20,21-5-3-11-30-21)28-14-22(27)25-18/h2-12H,14H2,1H3,(H,25,27)
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InChIKey
LHEMFJILFRTVQP-UHFFFAOYSA-N
Physicochemical Property
logP
4.94738
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
67.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 11339440
SID: 16430257
ChEMBL ID
CHEMBL520169
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  2
1
IC50 = 11.3 nM
   TI
   LI
   LO
   TS
2
IC50 = 60 nM
   TI
   LI
   LO
   TS