Details of the Drug

General Information of Drug (ID: DMD3ST8)

Drug Name

RTI-20

Synonyms

133627-12-0; CHEMBL288336; 2-Chloro-N11-ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one; 2-Chloro-N11-ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2,3-e)(1,4)diazepin-6-one; RTI-20; 2-Chloro-N11-ethyl-N5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; ACMC-20mv0r; AC1L9QW9; Dipyridodiazepinone deriv. 16; BDBM1529; SCHEMBL8889357; CTK4B8683; DTXSID70158249; 2-chloro-11-ethyl-5-methyl-dipyrido[[ ],[ ]][1,4]diazepin-6-one

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

288.73

Topological Polar Surface Area (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H13ClN4O
IUPAC Name: 5-chloro-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Canonical SMILES: CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)Cl)C
InChI: InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-8-16-12)14(20)18(2)10-6-7-11(15)17-13(10)19/h4-8H,3H2,1-2H3
InChIKey: YSEMEGXOKULCML-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 453326
CAS Number: 133627-12-0
TTD ID: D0T7IG

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	Novel non-nucleoside inhibitors of HIV-1 reverse transcriptase. 1. Tricyclic pyridobenzo- and dipyridodiazepinones. J Med Chem. 1991 Jul;34(7):2231-41.
2	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
3	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
4	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
7	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
8	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.