Details of the Drug

General Information of Drug (ID: DM1JLUV)

Drug Name

10-Allyl-10H-dibenzo[b,f][1,4]oxazepin-11-one

Synonyms

10Allyl-DBOA-11one; 10-Ally-dibenz(b,f)(1,4)oxazepin-11-(10H)-one; 135810-46-7; 10-Ally-dibenz[b,f][1,4]oxazepin-11-(10H)-one; Dibenzoxazepinone 11; AC1L9R9L; CHEMBL301443; BDBM1972; DTXSID50159537; 5-allylbenzo[b][1,4]benzoxazepin-6-one; 5-prop-2-enylbenzo[b][1,4]benzoxazepin-6-one; 10-(2-Propenyl)dibenz[b,f][1,4]oxazepin-11(10H)-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)

251.28

Topological Polar Surface Area (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C16H13NO2
IUPAC Name: 5-prop-2-enylbenzo[b][1,4]benzoxazepin-6-one
Canonical SMILES: C=CCN1C2=CC=CC=C2OC3=CC=CC=C3C1=O
InChI: InChI=1S/C16H13NO2/c1-2-11-17-13-8-4-6-10-15(13)19-14-9-5-3-7-12(14)16(17)18/h2-10H,1,11H2
InChIKey: QANXXCPLBYYJSG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 453916
CAS Number: 135810-46-7
TTD ID: D0A2SA

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. 2. Tricyclic pyridobenzoxazepinones and dibenzoxazepinones. J Med Chem. 1992 May 15;35(10):1887-97.
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.