Details of the Drug

General Information of Drug (ID: DMTZQUJ)

Drug Name
PMID18068976C25
Synonyms GTPL8568; BDBM50229655
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 523.6
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H37N3O7S
IUPAC Name
(2-hydroxycyclopentyl) 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
Canonical SMILES
CC1=CC=CC=C1C2CCN(CC2)S(=O)(=O)CC3(CCN(CC3)C(=O)OC4CCCC4O)C(=O)NO
InChI
InChI=1S/C25H37N3O7S/c1-18-5-2-3-6-20(18)19-9-13-28(14-10-19)36(33,34)17-25(23(30)26-32)11-15-27(16-12-25)24(31)35-22-8-4-7-21(22)29/h2-3,5-6,19,21-22,29,32H,4,7-17H2,1H3,(H,26,30)
InChIKey
JRYQAIVHIZIBOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44447430
TTD ID
D0VI2A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ADAM10 messenger RNA (ADAM10 mRNA) TTVXEGU ADA10_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
ADAM10 messenger RNA (ADAM10 mRNA) DTT ADAM10 9.12E-20 0.59 0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Conversion of an MMP-potent scaffold to an MMP-selective HER-2 sheddase inhibitor via scaffold hybridization and subtle P1' permutations. Bioorg Med Chem Lett. 2008 Jan 15;18(2):560-4.