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
TTD ID
D00HWJ

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.