Details of the Drug

General Information of Drug (ID: DMV74ZH)

Drug Name

Pizotyline

Synonyms

Pizotifen; PIZOTYLINE; 15574-96-6; Sandomigran; Litec; Sandomygran; Pizotifenum; Pizotifeno; Polomigran; Pizotifene; BC-105; BC 105; Pizotyline [USAN]; Pizotifan; Pizotifene [INN-French]; Pizotifenum [INN-Latin]; Pizotifeno [INN-Spanish]; UNII-0BY8440V3N; EINECS 239-632-9; BRN 0753534; C19H21NS; CHEBI:50212; FIADGNVRKBPQEU-UHFFFAOYSA-N; Pizotifen (INN); Pizotifen [INN]; 0BY8440V3N; Pizotyline (USAN); 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine

Indication

Disease Entry	ICD 11	Status	REF
Headache	8A80-8A84	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

295.4

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: 78% of drug becomes completely available to its intended biological destination(s) [2]
Elimination: 33% of the total orally administered dose is excreted into the feces, less than 1% of the total dose is excreted in the urine as the unchanged parent drug, and up to 55% of the dose is excreted as its metabolites [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 23 hours [3]
Metabolism: The drug is metabolized via the liver [3]
Vd: The volume of distribution (Vd) of drug is 833 L [3]

Chemical Identifiers

Formula: C19H21NS
IUPAC Name: 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
Canonical SMILES: CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1
InChI: InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
InChIKey: FIADGNVRKBPQEU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 27400
ChEBI ID: CHEBI:50212
CAS Number: 15574-96-6
DrugBank ID: DB06153
TTD ID: D06XZR
INTEDE ID: DR1308

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT receptor (5HTR)	TT85JO3	NOUNIPROTAC	Modulator	[4]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
UDP-glucuronosyltransferase 2B10 (UGT2B10)_{Main DME}	DEI8NGH	UDB10_HUMAN	Substrate	[5]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Potassium voltage-gated channel subfamily H member 2 (KCNH2)	OTZX881H	KCNH2_HUMAN	Gene/Protein Processing	[6]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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: 93).
2	Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3	Paladin Labs - Product Monograph: SANDOMIGRAN (Pizotifen hydrogen malate 0.5 mg and 1 mg tablets)
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
5	Human UDP-glucuronosyltransferase (UGT) 2B10 in drug N-glucuronidation: substrate screening and comparison with UGT1A3 and UGT1A4. Drug Metab Dispos. 2013 Jul;41(7):1389-97.
6	Why are most phospholipidosis inducers also hERG blockers?. Arch Toxicol. 2017 Dec;91(12):3885-3895. doi: 10.1007/s00204-017-1995-9. Epub 2017 May 27.