Details of the Drug

General Information of Drug (ID: DMT6D5V)

Drug Name

5'-([(Z)-4-amino-2-butenyl]methylamino)-5'-deoxyadenosine

Synonyms

123642-27-3; AC1O6FAJ; SCHEMBL13092296; 2-[[[(Z)-4-aminobut-2-enyl]-methylamino]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)

349.39

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C15H23N7O3
IUPAC Name: 2-[[[(Z)-4-aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Canonical SMILES: CN(C/C=C\\CN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2-
InChIKey: YWJCZGDVJQLZET-IHWYPQMZSA-N

Cross-matching ID

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)

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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)

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References

1	S-adenosylmethionine decarboxylase as an enzyme target for therapy. Pharmacol Ther. 1992 Dec;56(3):359-77.