Details of the Drug

General Information of Drug (ID: DMH1BN4)

• Drug Name: ISOLOXAPINE
• Synonyms: ISOLOXAPINE; CHEMBL7828; 8-Chloro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]oxazepine; SCHEMBL2738975; AWHNHDGHHNGACT-UHFFFAOYSA-N; BDBM50028980; LS-61561; 8-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine; 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 327.8
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H18ClN3O
  IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
  Canonical SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)OC4=CC=CC=C42
  InChI: InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-7-6-13(19)12-15(17)20-18/h2-7,12H,8-11H2,1H3
  InChIKey: AWHNHDGHHNGACT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10381810
  TTD ID: D0Q2GP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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	[1]
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Inhibitor	[1]
Dopamine D5 receptor (D5R)	TTS2PH3	DRD5_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M2 (CHRM2)	TTYEG6Q	ACM2_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M4 (CHRM4)	TTQ3JTF	ACM4_HUMAN	Inhibitor	[1]
Muscarinic acetylcholine receptor M5 (CHRM5)	TTH18TF	ACM5_HUMAN	Inhibitor	[1]

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

References

• [1] Synthesis of clozapine analogues and their affinity for clozapine and spiroperidol binding sites in rat brain. J Med Chem. 1981 Sep;24(9):1021-6.