Details of the Drug

General Information of Drug (ID: DMY9NG1)

Drug Name

WEB-2347

Synonyms

Web-2347; Web 2347; AC1MIW90; SCHEMBL8440056; 6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-N,N-dipropyl-4H,7H-cyclopenta(4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-8-carboxamide; 4H,7H-Cyclopenta(4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-8-carboxamide, 6-(2-chlorophenyl)-8,9-dihydro-1-methyl-N,N-dipropyl-

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)

482

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H28ClN5OS
IUPAC Name: 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide
Canonical SMILES: CCCN(CCC)C(=O)C1CC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl
InChI: InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3
InChIKey: SCSIRWUYQVAIRL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3081067
CAS Number: 114800-19-0
TTD ID: D02HCU

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

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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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001720)
2	WEB 2347: pharmacology of a new very potent and long acting hetrazepinoic PAF-antagonist and its action in repeatedly sensitized guinea-pigs. J Lipid Mediat. 1991 Jul-Aug;4(1):39-44.