Details of the Drug

General Information of Drug (ID: DM5JZUB)

Drug Name

AMA

Synonyms

S-(5'-deoxy-5'-adenosyl)-methylthioethyl-hydroxylamine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

357.41

Logarithm of the Partition Coefficient (xlogp)

-1.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C13H21N6O4S+
IUPAC Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(hydroxyamino)ethyl]-methylsulfanium
Canonical SMILES: C[S+](CCNO)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C13H21N6O4S/c1-24(3-2-18-22)4-7-9(20)10(21)13(23-7)19-6-17-8-11(14)15-5-16-12(8)19/h5-7,9-10,13,18,20-22H,2-4H2,1H3,(H2,14,15,16)/q+1/t7-,9-,10-,13-,24?/m1/s1
InChIKey: VJHFTTWXKUEKQP-VCZNENMGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histidine decarboxylase (HDC)	TTV9GOF	DCHS_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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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
Histidine decarboxylase (HDC)	DTT	HDC	5.89E-01	0.16	0.92

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5134).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1274).