Details of the Drug

General Information of Drug (ID: DM3WDOY)

Drug Name

[(2-aminooxyethyl)methylamino]-5'-deoxyadenosine

Synonyms

MAO; 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE; 112621-39-3; AC1L9JAL; MAOEA, 5; SCHEMBL956861; Adenosine,5'-[[2-(aminooxy)ethyl]methylamino]-5'-deoxy- (9CI); CHEMBL461780; CTK4A7898; BDBM28431; AKOS030589585; 5'-[(2-Aminooxyethyl)methylamino]-5'-deoxyadenosine; 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxyadenosine; (2R,3S,4R,5R)-2-[[2-aminooxyethyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

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): 0

Molecular Weight (mw)

339.35

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C13H21N7O4
IUPAC Name: (2R,3S,4R,5R)-2-[[2-aminooxyethyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Canonical SMILES: CN(CCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey: PPIPUCUVJJZYEK-QYVSTXNMSA-N

Cross-matching ID

PubChem CID: 446204
TTD ID: D0P5YR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
S-adenosylmethionine decarboxylase proenzyme (AMD1)	TTBFROQ	DCAM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
S-adenosylmethionine decarboxylase proenzyme (AMD1)	DTT	AMD1	4.41E-05	0.37	0.61

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	New insights into the design of inhibitors of human S-adenosylmethionine decarboxylase: studies of adenine C8 substitution in structural analogues ... J Med Chem. 2009 Mar 12;52(5):1388-407.