Details of the Drug

General Information of Drug (ID: DMGCVT2)

Drug Name

9-anthroic acid

Synonyms

anthracene-10-carboxylic acid; 9-AC

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)

222.24

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H10O2
IUPAC Name: anthracene-9-carboxylic acid
Canonical SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O
InChI: InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
InChIKey: XGWFJBFNAQHLEF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcium-dependent chloride channel anoctamin (ANO)	TTOJI4S	ANO1_HUMAN	Blocker (channel blocker)	[2]
Chloride channel protein 1 (ClC-1)	TTUYAF3	CLCN1_HUMAN	Blocker (channel blocker)	[3]
Volume regulated chloride channel (VRAC)	TT0FC1V	NOUNIPROTAC	Blocker (channel blocker)	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Albumin (ALB)	OTVMM513	ALBU_HUMAN	Protein Interaction/Cellular Processes	[5]
Cystic fibrosis transmembrane conductance regulator (CFTR)	OT6B22QH	CFTR_HUMAN	Gene/Protein Processing	[6]

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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. (Ligand id: 4113).
2	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: 708).
3	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: 698).
4	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: 710).
5	Interaction of anthracene and its oxidative derivatives with human serum albumin. Acta Biochim Pol. 2006;53(1):101-12. Epub 2006 Jan 9.
6	Direct effects of 9-anthracene compounds on cystic fibrosis transmembrane conductance regulator gating. Pflugers Arch. 2004 Oct;449(1):88-95. doi: 10.1007/s00424-004-1317-y.