Details of the Drug

General Information of Drug (ID: DMG9R8E)

Drug Name

EM-2487

Synonyms

EM2487; AC1L9SS4; N-(2-amino-2-oxoethyl)-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid; N-(2-amino-2-oxo-ethyl)-[2-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxy-phosphoryl]phosphonamidic acid

Indication

Disease Entry	ICD 11	Status	REF
Human immunodeficiency virus infection	1C62	Terminated	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

829.8

Logarithm of the Partition Coefficient (xlogp)

-3.1

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C32H57N5O16P2
IUPAC Name: N-(2-amino-2-oxoethyl)-[2-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]oxy-N-[hydroxy-[methyl(12-methyltridecyl)amino]oxyphosphoryl]phosphonamidic acid
Canonical SMILES: CC(C)CCCCCCCCCCCN(C)OP(=O)(N(CC(=O)N)P(=O)(O)OC1C(C(C(=C1OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O)O
InChI: InChI=1S/C32H57N5O16P2/c1-20(2)13-11-9-7-5-4-6-8-10-12-15-35(3)53-55(48,49)37(17-23(33)39)54(46,47)52-30-27(43)25(41)21(18-38)29(30)50-19-22-26(42)28(44)31(51-22)36-16-14-24(40)34-32(36)45/h14,16,20,22,25-28,30-31,38,41-44H,4-13,15,17-19H2,1-3H3,(H2,33,39)(H,46,47)(H,48,49)(H,34,40,45)
InChIKey: MTKDUTOCKQTOED-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10440507
TTD ID: D09QOF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Tat protein (HIV tat)	TTT3ZC9	TAT_HV1H2	Inhibitor	[2]

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 800012852)
2	EM2487, a novel anti-HIV-1 antibiotic, produced by Streptomyces sp. Mer-2487: taxonomy, fermentation, biological properties, isolation and structure elucidation. J Antibiot (Tokyo). 1999 Nov;52(11):971-82.