Details of the Drug | DrugMAP

General Information of Drug (ID: DMIYXS8)

Drug Name	Benzoxazepine analog 1
Synonyms	PMID27607364-Compound-76
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			346.4
	Logarithm of the Partition Coefficient (xlogp)			3.8
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			3
Chemical Identifiers	Formula C21H18N2O3 IUPAC Name (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N-ethylcarbamate Canonical SMILES CCNC(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC=C4 InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24) InChIKey KPYJFQDJNXSVFL-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 9798301 TTD ID D0K4VT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Translocator protein (TSPO)	TTPTXIN	TSPO_HUMAN	Ligand	[1]

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Molecular Interaction Atlas (MIA)

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References

1	Translocator protein (TSPO) ligands for the diagnosis or treatment of neurodegenerative diseases: a patent review (2010-2015; part 1).Expert Opin Ther Pat. 2016 Nov;26(11):1325-1351.