Details of the Drug

General Information of Drug (ID: DMOTANY)

Drug Name

RS-130830

Synonyms

CTS-1027; 193022-04-7; RS-130830; UNII-2QD3F58224; CHEMBL440498; 2QD3F58224; 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE; 4-[[[4-(4-Chlorophenoxy)phenyl]sulfonyl]methyl]tetrahydro-N-hydroxy-2H-pyran-4-carboxamide; 4-(4-(4-Chloro-phenoxy)-benzenesulfonylmethyl)-tetrahydro-pyran-4-carboxylic acid hydroxyamide; Ro-1130830; AC1MOE9A; SCHEMBL2381112; BDBM11863; DTXSID90172907; 830c; CTS 1027; ZINC1488366; BCP13018; 3563AH; alpha-tetrahydropyran beta-sulfone 1B; AKOS030526690

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

425.9

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H20ClNO6S
IUPAC Name: 4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
Canonical SMILES: C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NO
InChI: InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3342298
CAS Number: 193022-04-7
DrugBank ID: DB08490
TTD ID: D03BOZ

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
Matrix metalloproteinase-1 (MMP-1)	TTMX39J	MMP1_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[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 800010620)
2	Structure-based design of potent and selective inhibitors of collagenase-3 (MMP-13). Bioorg Med Chem Lett. 2005 Feb 15;15(4):1101-6.