Details of the Drug

General Information of Drug (ID: DMDHZR1)

Drug Name

GSK1016790A

Synonyms

GSK1016790A; 942206-85-1; GSK 1016790A; GSK-1016790A; GSK101; (N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide; IVYQPSHHYIAUFO-VXKWHMMOSA-N; GTPL4205; SCHEMBL5007988; DTXSID30635248; CHEBI:140524; MolPort-044-560-329; EX-A1885; s8107; MFCD12912413; ZINC95571016; AKOS030527025; CS-5660; NCGC00250409-01

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): 1

Molecular Weight (mw)

655.6

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C28H32Cl2N4O6S2
IUPAC Name: N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
Canonical SMILES: CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3
InChI: InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
InChIKey: IVYQPSHHYIAUFO-VXKWHMMOSA-N

Cross-matching ID

PubChem CID: 23630211
ChEBI ID: CHEBI:140524
CAS Number: 942206-85-1
TTD ID: D03HJW

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V4 (TRPV4)	TTKP2SU	TRPV4_HUMAN	Activator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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: 4205).
2	N-((1S)-1-{[4-((2S)-2-{[(2,4-dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide (GSK1016790A), a novel and potent transient receptor potential vanilloid 4 channel agonist induces urinary bladder contraction and hyperactivity: Part I. J Pharmacol Exp Ther. 2008 Aug;326(2):432-42.