Details of the Drug

General Information of Drug (ID: DM8ZFS3)

Drug Name

BY-1949

Synonyms

BY-1949; 90158-59-1; 3-Methoxy-11-methyldibenz(b,f)oxazepine-8-carboxylate; AC1L3SM5; SCHEMBL194184; DTXSID60238049; JTZGDJSJVQONAV-UHFFFAOYSA-N; 11-methyl-3-methoxydibenz[b,f][1,4]oxazepine-8-carboxylic acid; Dibenz(b,f)(1,4)oxazepine-8-carboxylic acid, 3-methoxy-11-methyl-; 9-methoxy-6-methylbenzo[b][1,4]benzoxazepine-3-carboxylic acid; 3-methoxy-11-methyldibenzo[b,f][1,4]oxazepin-8-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Cognitive impairment	6D71	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

283.28

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H13NO4
IUPAC Name: 9-methoxy-6-methylbenzo[b][1,4]benzoxazepine-3-carboxylic acid
Canonical SMILES: CC1=NC2=C(C=CC(=C2)C(=O)O)OC3=C1C=CC(=C3)OC
InChI: InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19)
InChIKey: JTZGDJSJVQONAV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 146138
CAS Number: 90158-59-1
TTD ID: D09PGM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ATP phosphatase (ATPase)	TT5WKM8	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001319)
2	An activation of synaptosomal Na+,K(+)-ATPase by a novel dibenzoxazepine derivative (BY-1949) in the rat brain: its functional role in the neurotransmitter uptake systems. J Neurochem. 1992 Jan;58(1):362-8.