Details of the Drug

General Information of Drug (ID: DM6KRJW)

Drug Name

BEA-005

Synonyms

HMddC; BEA-005; 3'-Hydroxymethyl-ddC; UNII-C7BPP68MLT; C7BPP68MLT; 2',3'-Dideoxy-3'-hydroxymethyl cytidine; 132235-73-5; AC1L9PVF; SCHEMBL598443; DTXSID60157443; 1-(2',3'-Dideoxy-3'-C-(hydroxymethyl)-beta-D-erythro-pentofuranosyl)cytosine; 2',3'-dideoxy-3'-c-(hydroxymethyl)cytidine; 4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one; 1-[2',3'-Dideoxy-3'-C-(hydroxymethyl)-.beta.-D-erythro-pentofuranosyl]cytosine

Indication

Disease Entry	ICD 11	Status	REF
Cytomegalovirus infection	1D82	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

241.24

Topological Polar Surface Area (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H15N3O4
IUPAC Name: 4-amino-1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)CO
InChI: InChI=1S/C10H15N3O4/c11-8-1-2-13(10(16)12-8)9-3-6(4-14)7(5-15)17-9/h1-2,6-7,9,14-15H,3-5H2,(H2,11,12,16)/t6-,7-,9-/m1/s1
InChIKey: WZGBNAXNHRMYLG-ZXFLCMHBSA-N

Cross-matching ID

PubChem CID: 451819
CAS Number: 132235-73-5
TTD ID: D05MQO

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008999)
2	Efficacy of Postexposure Prophylaxis after Intravaginal Exposure of Pig-Tailed Macaques to a Human-Derived Retrovirus (Human Immunodeficiency Virus Type 2). J Virol. 2000 October; 74(20): 9771-9775.
3	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
4	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.
5	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.
6	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
7	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.
8	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
9	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.