Details of the Drug

General Information of Drug (ID: DM3G5IB)

Drug Name

Sch-40338

Synonyms

CHEMBL326821; AIESXMXVDNOKQF-UHFFFAOYSA-N; GTPL1854; SCHEMBL8877591; BDBM50073173; SCH 40338; 1-[4-(8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-piperazin-1-yl]-ethanone; 8-CHLORO-11-(1-ACETYL-4-PIPERAZINYL)-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDINE

Indication

Disease Entry	ICD 11	Status	REF
Allergy	4A80-4A85	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

355.9

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H22ClN3O
IUPAC Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
Canonical SMILES: CC(=O)N1CCN(CC1)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl
InChI: InChI=1S/C20H22ClN3O/c1-14(25)23-9-11-24(12-10-23)20-18-7-6-17(21)13-16(18)5-4-15-3-2-8-22-19(15)20/h2-3,6-8,13,20H,4-5,9-12H2,1H3
InChIKey: AIESXMXVDNOKQF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9950564
TTD ID: D0Q8YN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Modulator	[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

Allergy

ICD Disease Classification

4A80-4A85

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

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: 1854).
2	Conformational considerations in the design of dual antagonists of platelet-activating factor (PAF) and histamine. Bioorg Med Chem. 1999 Jul;7(7):1413-23.