Details of the Drug

General Information of Drug (ID: DMEP9B6)

Drug Name

BW-1003C87

Synonyms

144425-86-5; BW-1003C87; 5-(2,3,5-Trichlorophenyl)pyrimidine-2,4-diamine ethane sulfonate; Ethanesulfonic acid, compd. with 5-(2,3,5-trichlorophenyl)-2,4-pyrimidinediamine (1:1); BW 1003C87; ACMC-20n3z2; AC1L31BW; SCHEMBL15914195; CTK0H6679; DTXSID70162705; AKOS030595718; ethanesulfonic acid

Indication

Disease Entry	ICD 11	Status	REF
Cerebrovascular ischaemia	8B1Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

399.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C12H13Cl3N4O3S
IUPAC Name: ethanesulfonic acid;5-(2,3,5-trichlorophenyl)pyrimidine-2,4-diamine
Canonical SMILES: CCS(=O)(=O)O.C1=C(C=C(C(=C1C2=CN=C(N=C2N)N)Cl)Cl)Cl
InChI: InChI=1S/C10H7Cl3N4.C2H6O3S/c11-4-1-5(8(13)7(12)2-4)6-3-16-10(15)17-9(6)14;1-2-6(3,4)5/h1-3H,(H4,14,15,16,17);2H2,1H3,(H,3,4,5)
InChIKey: NVKJAOGJEDODFZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132630
CAS Number: 144425-86-5
TTD ID: D00LYW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800002740)
2	The pyrimidine-derivative, BW1003C87, protects CA1 and striatal neurons following transient severe forebrain ischaemia in rats. A microdialysis and histological study. Neuroscience. 1993 Sep;56(1):93-9.