Details of the Drug

General Information of Drug (ID: DME32XU)

Drug Name

CANTHARIDIC_ACID

Synonyms

cantharidic acid; 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid; exo-1,6-Dicarboxy-endo-1,6-dimethyl-7-oxabicylco[2,2,1]heptane; 2,3-Dicarboxy-2,3-dimethyl-1,4-epoxycyclohexane; NSC115503; AC1L1DX2; Lopac0_000318; SCHEMBL943636; BMK1-G11; CHEMBL275516; CTK7I5696; HMS3260P18; Tox21_500318; HSCI1_000263; CCG-204413; NSC-115503; LP00318; NCGC00093763-02; NCGC00015272-04; NCGC00015272-03; NCGC00015272-02; NCGC00261003-01; NCGC00093763-01; EU-0100318; C 8088; SR-01000075783; SR-01000075783-1

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

214.21

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H14O5
IUPAC Name: 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Canonical SMILES: CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O
InChI: InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey: NMTNUQBORQILRK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2544
TTD ID: D0M0TM

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Serine/threonine PP1-alpha (PPP1CA)	TTFLH0E	PP1A_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Mitogen-activated protein kinase 1 (MAPK1)	OTH85PI5	MK01_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 3 (MAPK3)	OTCYKGKO	MK03_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 8 (MAPK8)	OTEREYS5	MK08_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 9 (MAPK9)	OTCEVJ9E	MK09_HUMAN	Post-Translational Modifications	[2]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Serine-threonine protein phosphatase inhibitors: development of potential therapeutic strategies. J Med Chem. 2002 Mar 14;45(6):1151-75.
2	Cantharidic acid induces apoptosis of human leukemic HL-60 cells via c-Jun N-terminal kinase-regulated caspase-8/-9/-3 activation pathway. Environ Toxicol. 2018 Apr;33(4):514-522. doi: 10.1002/tox.22537. Epub 2018 Jan 18.
3	Cantharidic acid induces apoptosis through the p38 MAPK signaling pathway in human hepatocellular carcinoma. Environ Toxicol. 2018 Mar;33(3):261-268. doi: 10.1002/tox.22513. Epub 2017 Nov 21.