Details of the Drug

General Information of Drug (ID: DM38N2K)

Drug Name

MMI270

Synonyms

CGS-27023A; CGS-27023; UNII-80AXY59IT2; 80AXY59IT2; N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE; CHEMBL514138; (2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide; CGS; MMI270; 1eub; MMI270B free base; hydroxamate analogue 1; 2w0d; 1bm6; MMI-270B free base; AC1L9JQY; 3MP-HAV-MSB; CGS-27023A free base; BMCL16311 Compound 1a; BDBM8465; SCHEMBL3468445; GTPL8846; CHEMBL267178; BSIZUMJRKYHEBR-QGZVFWFLSA-N; CGS 27023; BDBM50066658; DB07556; 161314-70-1

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)

393.5

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C18H23N3O5S
IUPAC Name: (2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
Canonical SMILES: CC(C)[C@H](C(=O)NO)N(CC1=CN=CC=C1)S(=O)(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N

Cross-matching ID

PubChem CID: 446504
CAS Number: 161314-70-1
DrugBank ID: DB07556
TTD ID: D0A4TC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aggrecanase-1 (ADAMTS4)	TTYG6BU	ATS4_HUMAN	Inhibitor	[1]
Bacterial Lethal factor (Bact lef)	TTIQSC1	LEF_BACAN	Inhibitor	[2]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[3]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[3]
Matrix metalloproteinase-1 (MMP-1)	TTMX39J	MMP1_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[4]
Matrix metalloproteinase-14 (MMP-14)	TTJ4QE7	MMP14_HUMAN	Inhibitor	[5]
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[6]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[7]
Matrix metalloproteinase-7 (MMP-7)	TTMTWOS	MMP7_HUMAN	Inhibitor	[5]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[8]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[6]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
72 kDa type IV collagenase (MMP2)	OT5NIWA2	MMP2_HUMAN	Gene/Protein Processing	[9]
Matrix metalloproteinase-16 (MMP16)	OTSFQ2BJ	MMP16_HUMAN	Gene/Protein Processing	[9]
Matrix metalloproteinase-9 (MMP9)	OTB2QDAV	MMP9_HUMAN	Gene/Protein Processing	[9]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and biological evaluation of biphenylsulfonamide carboxylate aggrecanase-1 inhibitors. Bioorg Med Chem Lett. 2006 Jan 15;16(2):311-6.
2	The discovery of a potent and selective lethal factor inhibitor for adjunct therapy of anthrax infection. Bioorg Med Chem Lett. 2006 Feb 15;16(4):964-8.
3	Carbonic anhydrase and matrix metalloproteinase inhibitors. Inhibition of human tumor-associated isozymes IX and cytosolic isozyme I and II with su... Bioorg Med Chem. 2007 Mar 15;15(6):2298-311.
4	Heterocycle-based MMP inhibitors with P2' substituents. Bioorg Med Chem Lett. 2001 Apr 23;11(8):1009-13.
5	Methotrexate gamma-hydroxamate derivatives as potential dual target antitumor drugs. Bioorg Med Chem. 2007 Feb 1;15(3):1266-74.
6	Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. Bioorg Med Chem Lett. 1999 Jun 21;9(12):1691-6.
7	Strategies for MMP inhibition in cancer: innovations for the post-trial era. Nat Rev Cancer. 2002 Sep;2(9):657-72.
8	Design, synthesis, and biological evaluation of potent thiazine- and thiazepine-based matrix metalloproteinase inhibitors. J Med Chem. 1999 Nov 4;42(22):4547-62.
9	Novel 1-hydroxypiperazine-2,6-diones as new leads in the inhibition of metalloproteinases. J Med Chem. 2011 Dec 22;54(24):8289-98. doi: 10.1021/jm200593b. Epub 2011 Nov 17.