Details of the Drug

General Information of Drug (ID: DMY49DN)

Drug Name

Isosorbide-2-benzylcarbamate-5-nicotinate

Synonyms

CHEMBL492283; Isosorbide-2-benzylcarbamate-5-nicotinate; BDBM50253230; (3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofuro[3,2-b]furan-3-yl nicotinate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

384.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H20N2O6
IUPAC Name: [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
Canonical SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)NCC3=CC=CC=C3)OC(=O)C4=CN=CC=C4
InChI: InChI=1S/C20H20N2O6/c23-19(14-7-4-8-21-10-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-9-13-5-2-1-3-6-13/h1-8,10,15-18H,9,11-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKey: FYZLBYYWOFEUSZ-XMTFNYHQSA-N

Cross-matching ID

PubChem CID: 25129142
TTD ID: D03NTO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Isosorbide-2-carbamate esters: potent and selective butyrylcholinesterase inhibitors. J Med Chem. 2008 Oct 23;51(20):6400-9.