Details of the Drug

General Information of Drug (ID: DMKB9FI)

Drug Name

Benzoic acid

Synonyms

Phenylformate; benzoate anion; Benzoic acid, ion(1-); 766-76-7; Benzeneformate; Tennplas; Phenylcarboxylate; Benzenemethanoate; Retarded BA; Benzenecarboxylate; Phenyl carboxylic acid; benzoic acid anion; Oracyclic acid; 4-Carboxybenzenide; Benzene formic acid; AC1Q1HDY; AC1Q22CA; AC1L18SS; GTPL4565; DTXSID4043771; CHEBI:16150; BDBM36181; CTK2H9612; WPYMKLBDIGXBTP-UHFFFAOYSA-M; STL483236; ZINC328578076; NCGC00247905-01; ZB000218; CJ-00025; LS-190261; 3230-EP2374454A1; 3230-EP2372017A1; 3230-EP2316825A1; 3230-EP2316457A1

Indication

Disease Entry	ICD 11	Status	REF
Fungal infection	1F29-1F2F	Approved	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

122.12

Topological Polar Surface Area (xlogp)

1.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C7H6O2
IUPAC Name: benzoic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)O
InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 243
ChEBI ID: CHEBI:30746
CAS Number: 65-85-0
DrugBank ID: DB03793
TTD ID: D0X9RY
VARIDT ID: DR00703

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ras-related protein Rab-9A (RAB9A)	TT958S6	RAB9A_HUMAN	Inhibitor	[3]

------------------------------------------------------------------------------------

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Sodium-coupled monocarboxylate transporter 2 (SLC5A12)	DTM301H	SC5AC_HUMAN	Substrate	[4]

------------------------------------------------------------------------------------

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: 4565).
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Sodium-coupled monocarboxylate transporters in normal tissues and in cancer. AAPS J. 2008;10(1):193-9.