Details of the Drug

General Information of Drug (ID: DM8OG0J)

Drug Name
LY-517717
Synonyms SCHEMBL676862
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 459.6
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H33N5O2
IUPAC Name
N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
Canonical SMILES
CN1CCC(CC1)N2CCN(CC2)C(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CC5=C(C=C4)C=CN5
InChI
InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
InChIKey
VYNKVNDKAOGAAQ-RUZDIDTESA-N
Cross-matching ID
PubChem CID
9939865
CAS Number
313489-71-3
DrugBank ID
DB05713
TTD ID
D07BRZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor Xa (F10) TTCIHJA FA10_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Thrombosis
ICD Disease Classification DB61-GB90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Coagulation factor Xa (F10) DTT F10 4.84E-02 -0.28 -0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00074828) New Oral Anticoagulant Therapy for the Prevention of Blood Clots Following Hip or Knee Replacement Surgery. U.S. National Institutes of Health.
2 Semuloparin for the prevention of venous thromboembolic events in cancer patients. Drugs Today (Barc). 2012 Jul;48(7):451-7.