Details of the Drug

General Information of Drug (ID: DM6K1OA)

Drug Name

Clothiapine

Synonyms

Clothiapine; Clotiapine; 2058-52-8; Entumine; Entumin; Etumine; HF 2159; Clotiapinum [INN-Latin]; Clotiapina [INN-Spanish]; UNII-Z05HCY0X1T; S-805C; Clothiapine [USAN]; EINECS 218-162-8; LW 2159; C18H18ClN3S; BRN 0568276; Z05HCY0X1T; CHEMBL304902; 2-Chloro-11-(4-methylpiperazino)dibenzo(b,f)(1,4)thiazepine; KAAZGXDPUNNEFN-UHFFFAOYSA-N; 2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)(1,4)thiazepine; DIBENZO(b,f)(1,4)THIAZEPINE, 2-CHLORO-11-(4-METHYL-1-PIPERAZINYL)-; Clothiapine (USAN); HF-2159; NCGC00160387-01

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

343.9

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C18H18ClN3S
IUPAC Name: 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Canonical SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI: InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16351
ChEBI ID: CHEBI:31424
CAS Number: 2058-52-8
DrugBank ID: DB13256
TTD ID: D0PX8L
INTEDE ID: DR0360

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A7 (CYP3A7)_{Main DME}	DERD86B	CP3A7_HUMAN	Substrate	[2]

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Biotransformation of post-clozapine antipsychotics: pharmacological implications. Clin Pharmacokinet. 2000 May;38(5):393-414.
3	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.