Details of the Drug

General Information of Drug (ID: DMK7BV9)

Drug Name

NNC-22-0031

Synonyms

Nnc 220031; 160436-12-4; Nnc 22-0031; AC1MIXSG; 4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-(3-(3,4-methylenedioxyphenylcarbamoyloxy)propyl)piperidine; DTXSID50166882; 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate hydrochloride; Carbamic acid, 1,3-benzodioxol-5-yl-, 3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propyl ester, monohydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

441.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C23H24FN3O5
IUPAC Name: 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
Canonical SMILES: C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCOC(=O)NC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C23H24FN3O5/c24-16-2-4-18-20(12-16)32-26-22(18)15-6-9-27(10-7-15)8-1-11-29-23(28)25-17-3-5-19-21(13-17)31-14-30-19/h2-5,12-13,15H,1,6-11,14H2,(H,25,28)
InChIKey: ZEMJDGPKDOUEEZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3081915
TTD ID: D03NPZ

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	Modulator	[1]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Psychotic disorder

ICD Disease Classification

6A20-6A25

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
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	NNC-19-1228 and NNC 22-0031, novel neuroleptics with a "mesolimbic-selective" behavioral profile. Psychopharmacology (Berl). 1997 Jan;129(2):168-78.