Details of the Drug

General Information of Drug (ID: DMM1Y8F)

Drug Name

NGD 94-1

Synonyms

2-[4-[(2-Phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine; Ngd 94-1; 178928-68-2; UNII-DO9M06BFRJ; Ngd-94-1; DO9M06BFRJ; CHEMBL103772; 179333-18-7; 2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine; 2-[4-[(2-Phenyl-1H-imidazol-5-yl)methyl]-1-piperazinyl]-pyrimidine; 2-[4-[(2-phenyl-3H-imidazol-4-yl)methyl]piperazin-1-yl]pyrimidine; [3H]NGD941; [3H]-NGD941; [3H]NGD 94-1; AC1L4NQX; ngd94-1; 2-{4-[(2-phenyl-1h-imidazol-4-yl)methyl]piperazin-1-yl}pyrimidine; 2-Phenyl-4(5)-((4-(2-pyrimidinyl)-piperazin-1-yl)methyl)imidazole dimaleate; AC1Q4X5G; GTPL979; SCHEMBL6901339; Ngd-94-1; Diphenylbutylpiperidines pimozide

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

320.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H20N6
IUPAC Name: 2-[4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
Canonical SMILES: C1CN(CCN1CC2=CN=C(N2)C3=CC=CC=C3)C4=NC=CC=N4
InChI: InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 188942
CAS Number: 178928-68-2
TTD ID: D0L3JI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_HUMAN	Antagonist	[2]
Voltage-gated calcium channel alpha Cav3.1 (CACNA1G)	TT729IR	CAC1G_HUMAN	Blocker	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 979).
2	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
3	Differential inhibition of T-type calcium channels by neuroleptics. J Neurosci. 2002 Jan 15;22(2):396-403.