Details of the Drug

General Information of Drug (ID: DMHO40Q)

Drug Name

NSC-380292

Synonyms

NSC-380292; CHEMBL206629; 89110-18-9; NSC380292; Benzo(b)cyclobuta(d)thiophene-2,2a(7bH)-dicarboxylic acid, 1-(1-pyrrolidinyl)-, dimethyl ester; NSC 380292; AC1L7WS8; BDBM50184086; Benzo[b]cyclobuta[d]thiophene-2, 2a,7b-dihydro-1-(1-pyrrolyl)-, dimethyl ester; (R,R/S,S)-dimethyl-1-(1-piperidynyl)cyclobuta[b][1]benzothiophene-2,2a(7bH)-dicarboxylate; dimethyl 1-pyrrolidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

345.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H19NO4S
IUPAC Name: dimethyl 1-pyrrolidin-1-yl-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Canonical SMILES: COC(=O)C1=C(C2C1(SC3=CC=CC=C23)C(=O)OC)N4CCCC4
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
InChIKey: WEPFRJIQIIGTEM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 342704
CAS Number: 89110-18-9
TTD ID: D03OQK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	New HIV-1 reverse transcriptase inhibitors based on a tricyclic benzothiophene scaffold: synthesis, resolution, and inhibitory activity. Bioorg Med Chem Lett. 2006 Jun 1;16(11):3034-8.