Details of the Drug

General Information of Drug (ID: DM3XYD1)

• Drug Name: Tegaserod
• Synonyms: Tegaserod (USAN/INN); 1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine

Indication

Disease Entry	ICD 11	Status	REF
Irritable bowel syndrome	DD91.0	Approved	[1]
Dyspepsia	MD92	Withdrawn from market	[2], [3]
Gastro-oesophageal reflux	DA22	Withdrawn from market	[2], [3]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 301.39
  Topological Polar Surface Area (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• ADMET Property:
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1 h [4]
  Bioavailability: The bioavailability of drug is 10% [4]
  Clearance: The clearance of drug is 77 +/- 15 L/h [5]
  Half-life: The concentration or amount of drug in body reduced by one-half in 4.6 - 8.1 hours [4]
  Metabolism: The drug is metabolized via the way of hydrolysis and direct glucuronidation [6]
  Vd: The volume of distribution (Vd) of drug is 368 +/- 223 L [5]
• Chemical Identifiers:
  Formula: C16H23N5O
  IUPAC Name: 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
  Canonical SMILES: CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC
  InChI: InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+
  InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
• Cross-matching ID:
  PubChem CID: 135409453
  ChEBI ID: CHEBI:51043
  CAS Number: 145158-71-0
  DrugBank ID: DB01079
  TTD ID: D00XWD
  VARIDT ID: DR00018
  INTEDE ID: DR1541

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 4 receptor (HTR4)	TT07C3Y	5HT4R_HUMAN	Agonist	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6) Main DME	DECB0K3	CP2D6_HUMAN	Substrate	[7]

Molecular Expression Atlas of This Drug

• The Studied Disease: Irritable bowel syndrome
• ICD Disease Classification: DD91.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 4 receptor (HTR4)	DTT	HTR4	6.16E-01	-0.03	-0.24
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	8.70E-01	2.98E-02	1.22E-01

References

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• [20] 5-Hydroxytryptamine mediated contractions in isolated preparations of equine ileum and pelvic flexure: pharmacological characterization of a new 5-HT(4) agonist. J Vet Pharmacol Ther. 2002 Feb;25(1):49-58.
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• [22] Pharmacology and metabolism of renzapride : a novel therapeutic agent for the potential treatment of irritable bowel syndrome. Drugs R D. 2008;9(1):37-63.
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