Details of the Drug

General Information of Drug (ID: DM20X8C)

Drug Name

5'-O-[(L-Methionyl)-Sulphamoyl]Adenosine

Synonyms

CHEMBL1163059; 1pfy; AC1L9LA4; SCHEMBL4308351; BDBM50222901; 5'-O-[N-(L-Methionyl)-sulfamoyl]adenosine; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfamate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

479.5

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C15H25N7O7S2
IUPAC Name: [(2S,3R,4R,5R)-5-[(4S)-6-amino-1,4-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-[(2R)-2-amino-4-methylsulfanylbutanoyl]sulfamate
Canonical SMILES: CSCC[C@H](C(=O)NS(=O)(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=N[C@H]32)N)O)O)N
InChI: InChI=1S/C15H25N7O7S2/c1-30-3-2-7(16)14(25)21-31(26,27)28-4-8-10(23)11(24)15(29-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,13,15,23-24H,2-4,16-17H2,1H3,(H,18,19)(H,21,25)/t7-,8+,10+,11-,13+,15-/m1/s1
InChIKey: SQDXXTAOGLOMRP-JJWYTCDVSA-N

Cross-matching ID

PubChem CID: 46936326
DrugBank ID: DB02229
TTD ID: D0V2YR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Streptococcus Methionyl-tRNA synthetase (Stre-coc metG)	TTOJ46K	SYM_STRP1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.