Details of the Drug

General Information of Drug (ID: DMW7VGZ)

Drug Name

PegCNTF

Synonyms

Piperidine, 1-acetyl-4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-; Sch-37370; 117796-52-8; Sch 37370; UNII-GA60WRR45J; N-Acetyldesloratadine; GA60WRR45J; CHEMBL10971; RESPATADINE; ethanone, 1-[4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinyl]-; AC1L1TPN; AC1Q5KQ9; SCHEMBL3071641; GTPL1853; DTXSID10151911; FLTBEMVEAFMWDD-UHFFFAOYSA-N; ZINC596712; BDBM50007473; 1-Acetyl-4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cycloheptal(1,2-b)pyridin-11-ylidine)piperidine; SCH-37370

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

352.9

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H21ClN2O
IUPAC Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
Canonical SMILES: CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI: InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60680
CAS Number: 117796-52-8
TTD ID: D0C2HI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ciliary neurotrophic factor receptor alpha (CNTFR)	TTT2F9E	CNTFR_HUMAN	Agonist	[1]
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

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

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References

1	Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.
2	Sch 37370: a new drug combining antagonism of platelet-activating factor (PAF) with antagonism of histamine. Agents Actions Suppl. 1991;34:313-21.