Details of the Drug

General Information of Drug (ID: DM8L4Z0)

Drug Name

Napsagatran

Synonyms

Ro-46-6240

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

558.7

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C26H34N6O6S
IUPAC Name: 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
Canonical SMILES: C1C[C@H](CN(C1)C(=N)N)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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 800004026)
2	Effects of napsagatran (Ro 46-6240), a new synthetic thrombin inhibitor and of heparin in a canine model of coronary artery thrombosis: comparison with an ex vivo annular perfusion chamber model. J Pharmacol Exp Ther. 1996 Apr;277(1):71-8.