Details of the Drug

General Information of Drug (ID: DMZ5P2K)

Drug Name
PMID24900446C5
Synonyms GTPL8655; BDBM50386418
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) 548.7
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H28N4O4S2
IUPAC Name
5-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide
Canonical SMILES
COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(CC3=CC=CC=C3)[C@H]4CCN(C4=O)CC5=CC=C(S5)C(=N)N
InChI
InChI=1S/C28H28N4O4S2/c1-36-22-9-7-20-8-11-24(16-21(20)15-22)38(34,35)32(17-19-5-3-2-4-6-19)25-13-14-31(28(25)33)18-23-10-12-26(37-23)27(29)30/h2-12,15-16,25H,13-14,17-18H2,1H3,(H3,29,30)/t25-/m0/s1
InChIKey
KKFJNRXJRRYNRJ-VWLOTQADSA-N
Cross-matching ID
PubChem CID
18392356
ChEBI ID
CHEMBL2047313
TTD ID
D00HWJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Kallikrein-6 (KLK6) TTLPF4X KLK6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group. ACS Med Chem Lett. 2012 Jan 11;3(2):159-64.