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
Logarithm of the Partition Coefficient (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]
Molecular Interaction Atlas (MIA) 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.