Details of the Drug

General Information of Drug (ID: DMP13VE)

Drug Name

ML9

Synonyms

ML-9 free base; UNII-LTJ3F5128V; 110448-31-2; LTJ3F5128V; CHEMBL429298; ML9; 1-[(5-chloro-1-naphthyl)sulfonyl]-1,4-diazepane; 1H-1,4-Diazepine, 1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-; Tocris-0431; ACMC-20mde5; BiomolKI_000043; AC1L1HOD; Lopac-C-1172; BiomolKI2_000008; Lopac0_000209; BSPBio_001271; GTPL4256; SCHEMBL2869228; CTK0D4761; CHEBI:93202; DTXSID00149246; ZINC402771; HMS1792O13; Bio1_000938; Bio1_001427; Bio1_000449; HMS3403O13; HMS1990O13; BDBM50216681; 1H-1,4-Diazepine, 1-((5-chloro-1-naphthalenyl)sulfonyl)hexahydro-)

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)

324.8

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H17ClN2O2S
IUPAC Name: 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
Canonical SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl
InChI: InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKey: OZSMSRIUUDGTEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4217
ChEBI ID: CHEBI:93202
CAS Number: 110448-31-2
TTD ID: D01SLS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Short transient receptor potential channel 6 (TRPC6)	TTRBT3W	TRPC6_HUMAN	Blocker (channel blocker)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4256).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 491).