Details of the Drug

General Information of Drug (ID: DMGNWBV)

Drug Name

7alpha-N3-ginkgolide B

Synonyms

7alpha-N3-ginkgolide B; 7alpha-N3-GB

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): 1

Molecular Weight (mw)

465.4

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C20H23N3O10
IUPAC Name: (1S,6R,9S,13S,17R)-9-azido-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
Canonical SMILES: CC1C(=O)O[C@@H]2[C@]1([C@]34C(=O)OC5C3(C2O)C6([C@H](C(=O)OC6O4)O)C([C@@H]5N=[N+]=[N-])C(C)(C)C)O
InChI: InChI=1S/C20H23N3O10/c1-5-12(26)30-11-8(24)18-10-6(22-23-21)7(16(2,3)4)17(18)9(25)13(27)32-15(17)33-20(18,14(28)31-10)19(5,11)29/h5-11,15,24-25,29H,1-4H3/t5?,6-,7?,8?,9-,10?,11-,15?,17?,18?,19+,20-/m0/s1
InChIKey: GLXZEIIDXFBXMR-AQPRMESZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

Molecular Expression Atlas (MEA)

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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. (Ligand id: 1842).
2	Preparation of 7-substituted ginkgolide derivatives: potent platelet activating factor (PAF) receptor antagonists. J Med Chem. 2003 Feb 13;46(4):601-8.