Details of the Drug

General Information of Drug (ID: DMM92IB)

Drug Name

PMID23631440C29e

Synonyms

GTPL8578; BDBM50433865

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): 2

Molecular Weight (mw)

505.7

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H31N3O5S2
IUPAC Name: N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
Canonical SMILES: CC(=O)NCCCCCC(=O)N1C[C@@H]([C@H](C1)S)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI: InChI=1S/C24H31N3O5S2/c1-18(28)25-15-7-3-6-10-24(29)27-16-22(23(33)17-27)26-34(30,31)21-13-11-20(12-14-21)32-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,26,33H,3,6-7,10,15-17H2,1H3,(H,25,28)/t22-,23-/m0/s1
InChIKey: MUWDEQLPHWVPPA-GOTSBHOMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-14 (MMP-14)	TTJ4QE7	MMP14_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[1]

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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-14 (MMP-14)	DTT	MMP14	1.22E-07	-0.66	-1.51

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Matrix metalloproteinase inhibitors based on the 3-mercaptopyrrolidine core. J Med Chem. 2013 Jun 13;56(11):4357-73.