Details of the Drug

General Information of Drug (ID: DMHN2LT)

Drug Name

CP-94,253

Synonyms

CP-94253; CP-94,253; Tocris-1317; NCGC00025108-01; AC1N1FU8; SCHEMBL9695044; GTPL3221; CHEMBL1570196; CHEBI:92591; ZINC1894220; BCP28082; AKOS022184337; CP94253; CP94253NIEaNI/CP94253NIEaNI; AJ-32224; LS-139500; L003950; BRD-K33860217-003-01-6; 4-{5-propoxypyrrolo[3,2-b]pyridin-3-yl}-1,2,3,6-tetrahydropyridine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

257.329

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H19N3O
IUPAC Name: 5-propoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine
Canonical SMILES: CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3
InChI: InChI=1S/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3
InChIKey: KWQWBZIGHIOKIO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4029677
ChEBI ID: CHEBI:92591
CAS Number: 131084-35-0
TTD ID: D0A8NB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Agonist	[2]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1B receptor (HTR1B)	DTT	HTR1B	3.68E-03	0.16	0.92

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: 3221).
2	Anxiogenic-like effect of serotonin(1B) receptor stimulation in the rat elevated plus-maze. Pharmacol Biochem Behav. 2002 Apr;71(4):581-7.