Details of the Drug

General Information of Drug (ID: DM6F0C4)

Drug Name

2-Benzylsulfanyl-6-chloro-pyrimidin-4-ylamine

Synonyms

4-Amino-2-(benzylthio)-6-chloropyrimidine; 99983-92-3; CHEMBL124578; U-31,355; 2-benzylmercapto-4-amino-6-chloropyrimidine; 2-(benzylthio)-6-chloropyrimidin-4-amine; 2-Benzylsulfanyl-6-chloro-pyrimidin-4-ylamine; AC1Q3RY2; AC1L3VC9; U 31355; SCHEMBL489860; 4-Pyrimidinamine, 6-chloro-2-((phenylmethyl)thio)-; U 31,355; CTK5I0853; ZINC21246; DTXSID20244368; LGTXUPUULSWTNA-UHFFFAOYSA-N; BDBM50066933; AKOS030548304; KB-239927; 2-benzylsulfanyl-6-chloropyrimidin-4-amine; 2-benzylsulfanyl-6-chloro-pyrimidin-4-amine

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)

251.74

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H10ClN3S
IUPAC Name: 2-benzylsulfanyl-6-chloropyrimidin-4-amine
Canonical SMILES: C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI: InChI=1S/C11H10ClN3S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)
InChIKey: LGTXUPUULSWTNA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 122830
CAS Number: 99983-92-3
TTD ID: D05NBU

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	Pyrimidine thioethers: a novel class of HIV-1 reverse transcriptase inhibitors with activity against BHAP-resistant HIV. J Med Chem. 1998 Sep 24;41(20):3793-803.