Details of the Drug

General Information of Drug (ID: DMYNL40)

Drug Name

LASSBio-881

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

441.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H27N3O6
IUPAC Name: N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=N/NC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3
InChI: InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,27H,12H2,1-6H3,(H,25,28)/b24-11+
InChIKey: XEYZVZBNMMRXSN-BHGWPJFGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 507).