Details of the Drug

General Information of Drug (ID: DMJA4UE)

Drug Name

IK-862

Synonyms

YDMIPBHQKFOFQW-NSYGIPOTSA-N; (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE; CHEMBL148169; CHEBI:40083; (2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide; IK862; 2fv5; AC1OCAC0; BMCL181958 Compound 1; GTPL8680; SCHEMBL5966106; BDBM26526; IK682; DB07145; C468787000; (R)-2-[(3S)-2-Oxo-3alpha-[4-(2-methyl-4-quinolinylmethoxy)phenyl]-3-methylpyrrolizino]propanehydroximic; IK862; IK 862; compound 32; IK-682

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)

433.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H27N3O4
IUPAC Name: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide
Canonical SMILES: CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(CCN(C4=O)[C@H](C)C(=O)NO)C
InChI: InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N

Cross-matching ID

PubChem CID: 6914621
ChEBI ID: CHEBI:40083
DrugBank ID: DB07145
TTD ID: D0W2UK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ADAM metallopeptidase 33 (ADAM33)	TTQICM2	ADA33_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-14 (MMP-14)	TTJ4QE7	MMP14_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-21 (MMP-21)	TTYRF5E	MMP21_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-7 (MMP-7)	TTMTWOS	MMP7_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[2]
TNF alpha converting enzyme (ADAM17)	TT6AZXG	ADA17_HUMAN	Inhibitor	[1]
Tumor necrosis factor (TNF)	TTF8CQI	TNFA_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Specific targeting of metzincin family members with small-molecule inhibitors: progress toward a multifarious challenge. Bioorg Med Chem. 2008 Oct 1;16(19):8781-94.
2	Discovery of gamma-lactam hydroxamic acids as selective inhibitors of tumor necrosis factor alpha converting enzyme: design, synthesis, and structu... J Med Chem. 2002 Nov 7;45(23):4954-7.