Details of the Drug

General Information of Drug (ID: DMJE6KO)

• Drug Name: Desvenalfaxine succinate
• Synonyms: 386750-22-7; Desvenlafaxine succinate monohydrate; Desvenlafaxine (succinate hydrate); Desvenlafaxine succinate hydrate; Desvenlafaxine Succinate [USAN]; Desvenlafaxine succinate (USAN); O-desmethylvenlafaxine Succinate Monohydrate; Desvenlafaxine Succinate Monohydrate (O-Desmethylvenlafaxine Succinate Monohydrate); Pristiq (TN); AC1OCFPN; Desvenlafaxine(succinatehydrate); SCHEMBL1278407; CTK8E8387; HY-B0602A; MolPort-021-783-032

Indication

Disease Entry	ICD 11	Status	REF
Fibromyalgia	MG30.01	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 399.5
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 7
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 8
• Chemical Identifiers:
  Formula: C20H33NO7
  IUPAC Name: butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
  Canonical SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.O
  InChI: InChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
  InChIKey: PWPDEXVGKDEKTE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6918664
  CAS Number: 386750-22-7
  TTD ID: D03CEF
  VARIDT ID: DR01094
  INTEDE ID: DR0444

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[2]
Cytochrome P450 2D6 (CYP2D6)	DECB0K3	CP2D6_HUMAN	Substrate	[3]

Molecular Expression Atlas of This Drug

• The Studied Disease: Fibromyalgia
• ICD Disease Classification: MG30.01

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	5.64E-01	2.36E-02	1.75E-01
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	6.06E-01	-2.42E-02	-1.64E-01

References

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