Details of the Drug

General Information of Drug (ID: DM8L1Z2)

Drug Name

GR55562

Synonyms

GR55562; GR-55562; CHEMBL119264; GR 55562; Tocris-1054; Biomol-NT_000120; AC1L2T1B; GTPL113; SCHEMBL3366363; BPBio1_000002; CHEBI:92813; ZINC599925; BDBM50060519; AKOS028111023; NCGC00024970-02; NCGC00024970-01; NCGC00024970-03; L000279; BRD-K46441700-300-01-4; BRD-K46441700-001-01-8; 3-[3-(dimethylamino)propyl]-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide; 3-[3-(dimethylamino)pro-pyl]-4-hydroxy-N-[4-(4-pyridinyl)phenyl]benzamide; 3-(3-dimethylaminopropyl)-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide

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)

375.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H25N3O2
IUPAC Name: 3-[3-(dimethylamino)propyl]-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide
Canonical SMILES: CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O
InChI: InChI=1S/C23H25N3O2/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28)
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 128018
ChEBI ID: CHEBI:92813
CAS Number: 159533-26-3
TTD ID: D04DLR

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	Antagonist	[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: 113).
2	5-hydroxytryptamine receptors mediating contraction in human small muscular pulmonary arteries: importance of the 5-HT1B receptor. Br J Pharmacol. 1999 Oct;128(3):730-4.