Details of the Drug

General Information of Drug (ID: DMXUH6W)

Drug Name

JTV-803

Synonyms

UNII-7PT6AGF1ST; JTV 803; 7PT6AGF1ST; 247131-79-9; JTV-803; SCHEMBL6191062; NOBZETMXGVAWIM-UHFFFAOYSA-N; 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-pyridinyl)-, monomethanesulfonate; 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-pyridinyl)-, methanesulfonate (1:1); KB-78007; 4-(2-amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid methanesulfonate

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

505.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C23H31N5O6S
IUPAC Name: 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid;methanesulfonic acid
Canonical SMILES: CS(=O)(=O)O.C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N
InChI: InChI=1S/C22H27N5O3.CH4O3S/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18;1-5(2,3)4/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29);1H3,(H,2,3,4)
InChIKey: NOBZETMXGVAWIM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11432124
CAS Number: 247131-79-9
TTD ID: D0N8JP

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)

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014748)
2	Semuloparin for the prevention of venous thromboembolic events in cancer patients. Drugs Today (Barc). 2012 Jul;48(7):451-7.