Details of the Drug

General Information of Drug (ID: DMQ8HOJ)

Drug Name

lumateperone tosylate

Synonyms

lumateperone Tosylate; lumateperone (Tosylate); 1187020-80-9; UNII-JIE88N006O; ITI-007 tosylate; JIE88N006O; 1187020-80-9 (tosylate); ITI007; ITI 007; ITI-007; Lumateperone tosylate (USAN); Lumateperone tosylate [USAN]; CHEMBL3233142; 1-(4-fluorophenyl)-4-[(6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]butan-1-one toluenesulfonic acid; Caplyta (TN); SCHEMBL1769664; CS-5540; HY-19733; D11170; Q27281520; 1-(4-Fluoro-phenyl)-4-((6bR,10aS)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H,7H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-yl)-butan-1-one tosylate salt

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

565.7

Topological Polar Surface Area

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C31H36FN3O4S
IUPAC Name: 1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one;4-methylbenzenesulfonic acid
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N

Cross-matching ID

PubChem CID: 44241743
CAS Number: 1187020-80-9
TTD ID: D1CWL0

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Antagonist	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D2 receptor (D2R)	DTT	DRD2	2.50E-02	-0.08	-0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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17	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: 3639).
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