Details of the Drug

General Information of Drug (ID: DMB6H35)

Drug Name

waixenicin A

Synonyms

waixenicin A; GTPL6359; (2E,5S)-5-[(1R,4aS,11aR)-1-Acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-1,5-diyl diacetate

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): 0

Molecular Weight (mw)

460.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H36O7
IUPAC Name: [(E,5S)-5-[(1R,4aS,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
Canonical SMILES: CC1=CCCC(=C)[C@H]2[C@H](CC1)C(=CO[C@@H]2OC(=O)C)[C@H](C/C=C(\\C)/COC(=O)C)OC(=O)C
InChI: InChI=1S/C26H36O7/c1-16-8-7-9-18(3)25-22(12-10-16)23(15-31-26(25)33-21(6)29)24(32-20(5)28)13-11-17(2)14-30-19(4)27/h8,11,15,22,24-26H,3,7,9-10,12-14H2,1-2,4-6H3/b16-8?,17-11+/t22-,24+,25+,26-/m1/s1
InChIKey: DCZJIZRGTZFSQY-VWQHOESYSA-N

Cross-matching ID

PubChem CID: 73755210
TTD ID: D0T0JU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Long transient receptor potential channel 7 (TRPM7)	TTFPVZO	TRPM7_HUMAN	Blocker (channel blocker)	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Plasminogen activator inhibitor 1 (SERPINE1)	OTT0MPQ3	PAI1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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. (Ligand id: 6359).
2	Waixenicin A inhibits cell proliferation through magnesium-dependent block of transient receptor potential melastatin 7 (TRPM7) channels. J Biol Chem. 2011 Nov 11;286(45):39328-35.
3	TRPM7 restrains plasmin activity and promotes transforming growth factor-1 signaling in primary human lung fibroblasts. Arch Toxicol. 2022 Oct;96(10):2767-2783. doi: 10.1007/s00204-022-03342-x. Epub 2022 Jul 21.