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

Topological Polar Surface Area (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], [3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
3	Venous thromboembolism in the patient with cancer: focus on burden of disease and benefits of thromboprophylaxis. Cancer. 2011 Apr 1;117(7):1334-49.
4	Pfizer. Product Development Pipeline. March 31 2009.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
6	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2359).
7	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
8	Company report (Portola)
9	Natural products as sources of new drugs over the last 25 years. J Nat Prod. 2007 Mar;70(3):461-77.
10	Serum zinc concentrations: contamination from laboratory equipment. JPEN J Parenter Enteral Nutr. 1979 May-Jun;3(3):179-81.
11	Biochemistry and clinical pharmacology of new anticoagulant agents. Pathophysiol Haemost Thromb. 2002 Sep-Dec;32(5-6):218-24.
12	Effect of factor X inhibition on coagulation activation and cytokine induction in human systemic inflammation. J Infect Dis. 2002 Nov 1;186(9):1270-6.
13	Haemophilia B: Christmas disease. Expert Opin Pharmacother. 2005 Aug;6(9):1517-24.