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]

• Affected Organisms: Humans and other mammals
• Drug Type: Small molecular drug
• #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
  ChEBI ID: CHEMBL1271162
  CAS Number: 313489-71-3
  UNII: TSA990HP1K
  DrugBank ID: DB05713
  TTD ID: D07BRZ
• 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
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[2]

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

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.