Details of the Drug

General Information of Drug (ID: DMTGR25)

Drug Name

L-745,870

Synonyms

158985-00-3; L-745870; UNII-J3OLN3XSX7; J3OLN3XSX7; L-745,870; CHEMBL267014; L 745,870; 3-((4-(4-Chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo[2,3-b]pyridine; 3-(4-[4-Chlorophenyl]piperazin-1-yl)-methyl-1H-pyrrolo[2,3-b]pyridine trihydrochloride; 3-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo(2,3-b)pyridine; 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine; CPMPP-3; Tocris-1002; Lopac-L-131; Biomol-NT_000049; AC1NSK75; L745870; Lopac0_000791; GTPL3303; BPBio1_001299; SCHEMBL1059886; CHEBI:92099

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

326.8

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H19ClN4
IUPAC Name: 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
Canonical SMILES: C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311200
ChEBI ID: CHEBI:92099
CAS Number: 158985-00-3
TTD ID: D0N1HW

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Baculoviral IAP repeat-containing protein 1 (NAIP)	OTLA925F	BIRC1_HUMAN	Gene/Protein Processing	[3]

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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 D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 3303).
2	Dopamine D4 receptor involvement in the discriminative stimulus effects in rats of LSD, but not the phenethylamine hallucinogen DOI. Psychopharmacology (Berl). 2009 Apr;203(2):265-77.
3	A dopamine D4 receptor antagonist attenuates ischemia-induced neuronal cell damage via upregulation of neuronal apoptosis inhibitory protein. J Cereb Blood Flow Metab. 2005 Jul;25(7):794-806. doi: 10.1038/sj.jcbfm.9600078.