Details of the Drug

General Information of Drug (ID: DMWZJT0)

Drug Name

PMID25489658C4d

Synonyms

GTPL8483

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)

393.6

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H10BrClO4
IUPAC Name: (3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
Canonical SMILES: C1=CC(=CC(=C1)Cl)OC(=O)C2=CC3=C(C=CC(=C3)CBr)OC2=O
InChI: InChI=1S/C17H10BrClO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9H2
InChIKey: RNWNTBMGGUARMR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kallikrein-14 (KLK14)	TTDA81R	KLK14_HUMAN	Inhibitor	[2]
Kallikrein-5 (KLK5)	TTULSEW	KLK5_HUMAN	Inhibitor	[2]
Kallikrein-7 (KLK7)	TTE6GTB	KLK7_HUMAN	Inhibitor	[2]
Suppressor of tumorigenicity 14 protein (ST14)	TTPRO7W	ST14_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Mutations in SPINK5, encoding a serine protease inhibitor, cause Netherton syndrome. Nat Genet. 2000 Jun;25(2):141-2.
2	Toward the first class of suicide inhibitors of kallikreins involved in skin diseases. J Med Chem. 2015 Jan 22;58(2):598-612.