Details of the Drug

General Information of Drug (ID: DMQ0XYH)

Drug Name

Ethyl 1-[(1H-benzimidazol-5(6)-yl)sulfonyl]-1H-pyrrole-2-carboxylate

Synonyms

ethyl 1-(3H-benzimidazol-5-ylsulfonyl)pyrrole-2-carboxylate; AC1LA3ZP; CTK6F6830; ZINC5884309; 1h-pyrrole-2-carboxylic acid,1-(1h-benzimidazol-6-ylsulfonyl)-,ethyl ester; 306964-90-9; KB-266409; ethyl 1-(1h-benzimidazol-6-ylsulfonyl)-1h-pyrrole-2-carboxylate; 1-(3H-Benzoimidazole-5-sulfonyl)-1H-pyrrole-2-carboxylic acid ethyl ester; 1-[(1H-Benzimidazole-5-yl)sulfonyl]1H-pyrrole-2-carboxylic acid ethyl ester

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)

319.34

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H13N3O4S
IUPAC Name: ethyl 1-(3H-benzimidazol-5-ylsulfonyl)pyrrole-2-carboxylate
Canonical SMILES: CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC3=C(C=C2)N=CN3
InChI: InChI=1S/C14H13N3O4S/c1-2-21-14(18)13-4-3-7-17(13)22(19,20)10-5-6-11-12(8-10)16-9-15-11/h3-9H,2H2,1H3,(H,15,16)
InChIKey: UVYMCWVOZHENRB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 481117
TTD ID: D02PPQ

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	Computer-assisted design, synthesis and biological evaluation of novel pyrrolyl heteroaryl sulfones targeted at HIV-1 reverse transcriptase as non-nucleoside inhibitors. Bioorg Med Chem. 2000 Sep;8(9):2305-9.