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
Alopecia areata	ED70.2	Approved	[1]
Dermatomyositis	4A41.0	Approved	[2]
Fungal infection	1F29-1F2F	Approved	[3]
Mycoses	1F2Z	Approved	[4]
Ornithine transcarbamylase deficiency	5C50.AY	Approved	[5]
Peyronie disease	N.A.	Investigative	[6]
Scleroderma	4A42	Investigative	[7]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

122.12

Logarithm of the Partition Coefficient (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

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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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	[8]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Sodium-coupled monocarboxylate transporter 2 (SLC5A12)	DTM301H	SC5AC_HUMAN	Substrate	[9]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
6-phosphogluconate dehydrogenase, decarboxylating (PGD)	OTVG296F	6PGD_HUMAN	Gene/Protein Processing	[10]
Aldo-keto reductase family 1 member B1 (AKR1B1)	OTRX72TH	ALDR_HUMAN	Gene/Protein Processing	[10]
Aldo-keto reductase family 1 member B10 (AKR1B10)	OTOA4HTH	AK1BA_HUMAN	Gene/Protein Processing	[10]
Aldo-keto reductase family 1 member C1 (AKR1C1)	OTQKR4CM	AK1C1_HUMAN	Gene/Protein Processing	[10]
Aldo-keto reductase family 1 member C3 (AKR1C3)	OTU2SXBA	AK1C3_HUMAN	Gene/Protein Processing	[10]
Catalase (CAT)	OTHEBX9R	CATA_HUMAN	Gene/Protein Processing	[11]
Cholinesterase (BCHE)	OTOH3WQ9	CHLE_HUMAN	Biotransformations	[12]
Cytochrome P450 2A6 (CYP2A6)	OT52TWG3	CP2A6_HUMAN	Biotransformations	[13]
Ferritin light chain (FTL)	OTYQA8A6	FRIL_HUMAN	Gene/Protein Processing	[10]
Ferrochelatase, mitochondrial (FECH)	OTDWEI6C	HEMH_HUMAN	Gene/Protein Processing	[10]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Benzoic acid and its derivatives as naturally occurring compounds in foods and as additives: Uses, exposure, and controversy. Crit Rev Food Sci Nutr. 2017 Sep 22;57(14):3084-3103.
2	Benzoic acid production via cascade biotransformation and coupled fermentation-biotransformation. Biotechnol Bioeng. 2020 Aug;117(8):2340-2350.
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. (Ligand id: 4565).
4	Synergistic effect of antioxidant system and osmolyte in hydrogen sulfide and salicylic acid crosstalk-induced heat tolerance in maize (Zea mays L.) seedlings. Plant Signal Behav. 2015;10(9):e1051278.
5	Ornithine transcarbamylase deficiency: a urea cycle defect. Eur J Paediatr Neurol. 2003;7(3):115-21.
6	Safety Assessment of Benzyl Alcohol, Benzoic Acid and its Salts, and Benzyl Benzoate. Int J Toxicol. 2017 Nov/Dec;36(3_suppl):5S-30S.
7	The intracellular chloride channel 4 (CLIC4) activates systemic sclerosis fibroblasts. Rheumatology (Oxford). 2021 Sep 1;60(9):4395-4400.
8	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
9	Sodium-coupled monocarboxylate transporters in normal tissues and in cancer. AAPS J. 2008;10(1):193-9.
10	Keratinocyte gene expression profiles discriminate sensitizing and irritating compounds. Toxicol Sci. 2010 Sep;117(1):81-9.
11	In vitro effects of quercetin on oxidative stress mediated in human erythrocytes by benzoic acid and citric acid. Folia Biol (Krakow). 2014;62(1):59-66.
12	Kinetic characterization of cholinesterases and a therapeutically valuable cocaine hydrolase for their catalytic activities against heroin and its metabolite 6-monoacetylmorphine. Chem Biol Interact. 2018 Sep 25;293:107-114.
13	Metabolism of N-nitrosobenzylmethylamine by human cytochrome P-450 enzymes. J Toxicol Environ Health A. 1999 Dec 10;58(7):397-411.