Details of the Drug

General Information of Drug (ID: DMYQDBO)

Drug Name

Ademetionine

Synonyms

Ceritan; Samyr; Transmetil; Ademetionine butandisulphonate; Ademetionine disulfate tosylate; Ademetionine sulfate tosilate; FD-1561; FO-1561

Indication

Disease Entry	ICD 11	Status	REF
Hepatic fibrosis	DB93.0	Approved	[1]
Cerebrovascular ischaemia	8B1Z	Phase 4	[2], [3]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

398.4

Topological Polar Surface Area (xlogp)

-2.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Metabolism: The drug is metabolized via the liver [4]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 62.7441 micromolar/kg/day [5]

Chemical Identifiers

Formula: C15H22N6O5S
IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate
Canonical SMILES: C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N

Cross-matching ID

PubChem CID: 34755
ChEBI ID: CHEBI:67040
CAS Number: 29908-03-0
DrugBank ID: DB00118
TTD ID: D0U3YU
INTEDE ID: DR0045

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transferase unspecific (TF)	TTX2N1T	NOUNIPROTAC	Modulator	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2E1 (CYP2E1)	DEVDYN7	CP2E1_HUMAN	Substrate	[6]
Thiopurine methyltransferase (TPMT)	DEFQ8VO	TPMT_HUMAN	Substrate	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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