General Information of the Compound
Compound ID
CP0374851
Compound Name
(R,R/S,S)-dimethyl-1-(1-piperidynyl)cyclobuta[b][1]benzothiophene-2,2a(7bH)-dicarboxylate
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Synonyms
(R,R/S,S)-dimethyl-1-(1-piperidynyl)cyclobuta[b][1]benzothiophene-2,2a(7bH)-dicarboxylate
89110-18-9
AC1L7WS8
BDBM50184086
Benzo(b)cyclobuta(d)thiophene-2,2a(7bH)-dicarboxylic acid, 1-(1-pyrrolidinyl)-, dimethyl ester
Benzo[b]cyclobuta[d]thiophene-2, 2a,7b-dihydro-1-(1-pyrrolyl)-, dimethyl ester
CHEMBL206629
NSC 380292
NSC-380292
NSC380292
dimethyl 1-pyrrolidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
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Structure
Formula
C18H19NO4S
Molecular Weight
345.42
Canonical SMILES
COC(=O)C1=C(C2c3ccccc3SC12C(=O)OC)N1CCCC1
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InChI
InChI=1S/C18H19NO4S/c1-22-16(20)14-15(19-9-5-6-10-19)13-11-7-3-4-8-12(11)24-18(13,14)17(21)23-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3
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InChIKey
WEPFRJIQIIGTEM-UHFFFAOYSA-N
CAS
89110-18-9
Physicochemical Property
logP
2.3242
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
55.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 342704
ChEMBL ID
CHEMBL206629
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: PT00005, Reverse transcriptase/RNaseH
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 > 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NSC-380292 )
Drug Name NSC-380292