Details of the Drug

General Information of Drug (ID: DMZT8LI)

Drug Name

WAY170523

Synonyms

WAY-170523; WAY 170523

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): 3

Molecular Weight (mw)

613.7

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H31N3O7S
IUPAC Name: N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-4,6-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide
Canonical SMILES: CC1=CC(=C(C(=C1)C(=O)NO)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OCCNC(=O)C4=CC5=CC=CC=C5O4)C
InChI: InChI=1S/C33H31N3O7S/c1-22-18-23(2)31(28(19-22)32(37)35-39)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-33(38)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,38)(H,35,37)
InChIKey: FARMEEAGJWMFSZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-13 (MMP-13)	DTT	MMP13	1.25E-03	0.76	1.3

Molecular Expression Atlas (MEA)

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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: 5288).
2	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. (Target id: 1637).