Details of the Drug

General Information of Drug (ID: DMTOH03)

Drug Name

SDZ-NVI-085

Synonyms

Sdz-nvi-085; Sdz nvi-085; 104195-17-7; Sdz nvi 085; 2H-Naphth[2,3-b]-1,4-oxazine, 3,4,4a,5,10,10a-hexahydro-6-methoxy-4-methyl-9-(methylthio)-, (4aR,10aR)-;2H-Naphth[2,3-b]-1,4-oxazine, 3,4,4a,5,10,10a-hexahydro-6-methoxy-4-methyl-9-(methylthio)-, (4aR,10aR)-; SLMAGYSTRWJTMF-TZMCWYRMSA-N; sdznvi-085; AC1L2TWR; SCHEMBL194836; CHEMBL337879; DTXSID60146337; 3,4,4a,5,10,10a-Hexahydro-6-methoxy-4-methyl-9-methylthio-2H-naphth(2,3-b)-1,4-oxazine

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.4

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H21NO2S
IUPAC Name: (4aR,10aR)-6-methoxy-4-methyl-9-methylsulfanyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
Canonical SMILES: CN1CCO[C@H]2[C@H]1CC3=C(C=CC(=C3C2)SC)OC
InChI: InChI=1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1
InChIKey: SLMAGYSTRWJTMF-TZMCWYRMSA-N

Cross-matching ID

PubChem CID: 128503
CAS Number: 104195-17-7
TTD ID: D0C3CF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

06 Mental, behavioural or neurodevelopmental disorder

Disease Class

ICD-11: 6A20 Schizophrenia

The Studied Tissue

Pre-frontal cortex

The Studied Disease

Major depressive disorder [ICD-11:6A20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800001726)
2	SDZ NVI 085, an alpha 1A-adrenoceptor agonist with 5-HT2A receptor antagonist properties. Eur J Pharmacol. 1996 Feb 15;297(1-2):83-6.