Details of the Drug

General Information of Drug (ID: DMXTCGM)

Drug Name
US8569313, Inhibitor 18
Synonyms SCHEMBL8201065; CHEMBL3655687; US8569313, Inhibitor 18; BDBM104909
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 633.8
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C34H43N5O5S
IUPAC Name
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(4-ethoxyphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]-N-methylbutanamide
Canonical SMILES
CCOC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)N[C@@H](CC3=CC(=CC=C3)C(=N)N)C(=O)N4CCC(CC4)CCCC(=O)NC
InChI
InChI=1S/C34H43N5O5S/c1-3-44-29-15-13-26(14-16-29)27-9-6-11-30(23-27)45(42,43)38-31(22-25-8-4-10-28(21-25)33(35)36)34(41)39-19-17-24(18-20-39)7-5-12-32(40)37-2/h4,6,8-11,13-16,21,23-24,31,38H,3,5,7,12,17-20,22H2,1-2H3,(H3,35,36)(H,37,40)/t31-/m0/s1
InChIKey
XXQHDBAWRGBXGY-HKBQPEDESA-N
Cross-matching ID
PubChem CID
25031016
ChEBI ID
CHEMBL3655687
TTD ID
D0CN2Q
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
Suppressor of tumorigenicity 14 protein (ST14) TTPRO7W ST14_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Meta-substituted phenyl sulfonyl amides of secondary amino acid amides, the production thereof, and use thereof as matriptase inhibitors. US8569313.