Details of the Drug

General Information of Drug (ID: DMXMTA9)

Drug Name

HMR-1556

Synonyms

GTPL2590

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

425.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H26F3NO5S
IUPAC Name: N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
Canonical SMILES: CCS(=O)(=O)N(C)[C@@H]1[C@H](C(OC2=C1C=C(C=C2)OCCCC(F)(F)F)(C)C)O
InChI: InChI=1S/C18H26F3NO5S/c1-5-28(24,25)22(4)15-13-11-12(26-10-6-9-18(19,20)21)7-8-14(13)27-17(2,3)16(15)23/h7-8,11,15-16,23H,5-6,9-10H2,1-4H3/t15-,16+/m0/s1
InChIKey: YBZQPPIQXNWGEX-JKSUJKDBSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv7.1 (KCNQ1)	TT846HF	KCNQ1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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: 2590).
2	Selective optimization of side activities: another way for drug discovery. J Med Chem. 2004 Mar 11;47(6):1303-14.