Details of the Drug

General Information of Drug (ID: DM5MBX7)

Drug Name

Sabadinine

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

509.6

Logarithm of the Partition Coefficient (xlogp)

-1.2

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C27H43NO8
IUPAC Name: 6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol
Canonical SMILES: CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O
InChI: InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3
InChIKey: MZHXYVMEVBEFAL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coronavirus Main proteinase (CoV 1a)	TTJLVBO	R1A_CVHSA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Sabadinine: a potential non-peptide anti-severe acute-respiratory-syndrome agent identified using structure-aided design. J Med Chem. 2004 Feb 26;47(5):1079-80.