Details of the Drug

General Information of Drug (ID: DMKTBCM)

Drug Name

PMID24900526C5

Synonyms

GTPL7869

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)

589.7

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C28H35N3O9S
IUPAC Name: 2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)OC)NC(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C28H35N3O9S/c1-19(2)16-23(27(35)31(17-25(32)33)41(37,38)22-13-11-21(39-3)12-14-22)29-26(34)24-10-7-15-30(24)28(36)40-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,19,23-24H,7,10,15-18H2,1-3H3,(H,29,34)(H,32,33)/t23-,24-/m0/s1
InChIKey: QXROXWFFCFLRBZ-ZEQRLZLVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-12 (MMP-12)	TTXZ0KQ	MMP12_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-12 (MMP-12)	DTT	MMP12	1.22E-106	5.08	3.56

Molecular Expression Atlas (MEA)

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References

1	Target-Activated Prodrugs (TAPs) for the Autoregulated Inhibition of MMP12. ACS Med Chem Lett. 2012 Jul 14;3(8):653-7.