Details of the Drug

General Information of Drug (ID: DMU3OR1)

Drug Name

PD-169469

Synonyms

CHEMBL42420; PD-169469; SCHEMBL7404078; BDBM12074; alpha-arylsulfonylamino carboxylate 2R; (2R)-2-{[4-(4-bromophenyl)benzene]sulfonamido}-3-methylbutanoic acid

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)

412.3

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H18BrNO4S
IUPAC Name: (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
Canonical SMILES: CC(C)[C@H](C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br
InChI: InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)/t16-/m1/s1
InChIKey: GJOCABIDMCKCEG-MRXNPFEDSA-N

Cross-matching ID

PubChem CID: 10549609
TTD ID: D02EFQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-2 (MMP-2)	TTLM12X	MMP2_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structural insight into the stereoselective inhibition of MMP-8 by enantiomeric sulfonamide phosphonates. J Med Chem. 2006 Feb 9;49(3):923-31.