Details of the Drug

General Information of Drug (ID: DMPA2ON)

Drug Name

Isosorbide-di-(4-nitrophenyl carbamate)

Synonyms

CHEMBL603100

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)

474.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C20H18N4O10
IUPAC Name: [(3S,3aR,6R,6aR)-6-[(4-nitrophenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-(4-nitrophenyl)carbamate
Canonical SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)OC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])OC(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H18N4O10/c25-19(21-11-1-5-13(6-2-11)23(27)28)33-15-9-31-18-16(10-32-17(15)18)34-20(26)22-12-3-7-14(8-4-12)24(29)30/h1-8,15-18H,9-10H2,(H,21,25)(H,22,26)/t15-,16+,17-,18-/m1/s1
InChIKey: DHXOUOFGQLLAMG-XMTFNYHQSA-N