Details of the Drug

General Information of Drug (ID: DMN5LZQ)

Drug Name

PMID15603962Crac-16

Synonyms

GTPL2333

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

386.7

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C18H14ClF3O4
IUPAC Name: methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
Canonical SMILES: CC1=C(C(C2=C(C1)COC2=O)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)OC
InChI: InChI=1S/C18H14ClF3O4/c1-8-5-10-7-26-17(24)15(10)14(13(8)16(23)25-2)9-3-4-12(19)11(6-9)18(20,21)22/h3-4,6,14H,5,7H2,1-2H3
InChIKey: WMQUFXJLJGXXJD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium-activated potassium channel KCa3.1 (KCNN4)	TT7M9I6	KCNN4_HUMAN	Blocker (channel blocker)	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	IKCa-channel blockers. Part 2: discovery of cyclohexadienes. Bioorg Med Chem Lett. 2005 Jan 17;15(2):401-4.