Details of the Drug

General Information of Drug (ID: DM52CPU)

Drug Name

ISOCLOZAPINE

Synonyms

ISOCLOZAPINE; BRN 0763655; CHEMBL415300; 1977-08-8; 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine; 2-Chloro-11-(4-methyl-1-piperazinyl)-5H-benzo(b,e)(1,4)diazepine; 5H-DIBENZO(b,e)(1,4)DIAZEPINE, 2-CHLORO-11-(4-METHYL-1-PIPERAZINYL)-; SCHEMBL140207; AC1L279R; CTK4E2258; DTXSID40173464; MolPort-042-665-648; ZINC25973757; BDBM50010594; 2-Chloro-11-(4-methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine; NCGC00386501-01; LS-60880; 5H-Dibenzo[b,e][1,4]diazepine,2-chloro-11-(4-methyl-1-piperazinyl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

326.8

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H19ClN4
IUPAC Name: 8-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
Canonical SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl
InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-12-13(19)6-7-15(14)20-16-4-2-3-5-17(16)21-18/h2-7,12,20H,8-11H2,1H3
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16104
CAS Number: 1977-08-8
TTD ID: D0P0IX

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	Inhibitor	[1]
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1B (ADRA1B)	TTBRKXS	ADA1B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Inhibitor	[1]
Dopamine D1 receptor (D1R)	TTZFYLI	DRD1_HUMAN	Inhibitor	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Inhibitor	[1]
Dopamine D3 receptor (D3R)	TT4C8EA	DRD3_HUMAN	Inhibitor	[2]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[2]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_HUMAN	Inhibitor	[2]
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Inhibitor	[3]
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Inhibitor	[3]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Inhibitor	[3]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Inhibitor	[3]
Muscarinic acetylcholine receptor M5 (CHRM5)	TTH18TF	ACM5_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine D1 receptor (D1R)	DTT	DRD1	8.99E-01	-0.06	-0.3
Muscarinic acetylcholine receptor M1 (CHRM1)	DTT	CHRM1	5.59E-01	0.19	0.41
Muscarinic acetylcholine receptor M2 (CHRM2)	DTT	CHRM2	5.59E-01	0.19	0.41
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76
Dopamine D3 receptor (D3R)	DTT	DRD3	2.84E-03	0.13	2

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Synthesis and pharmacological evaluation of triflate-substituted analogues of clozapine: identification of a novel atypical neuroleptic. J Med Chem. 1997 Dec 5;40(25):4146-53.
2	Affinity of 10-(4-methylpiperazino)dibenz[b,f]oxepins for clozapine and spiroperidol binding sites in rat brain. J Med Chem. 1982 Jul;25(7):855-8.
3	Chloro-substituted, sterically hindered 5,11-dicarbo analogues of clozapine as potential chiral antipsychotic agents. J Med Chem. 1990 Feb;33(2):809-14.