Details of the Drug

General Information of Drug (ID: DM4NY9H)

Drug Name

Heptanoic Acid

Synonyms

2(3H)-Furanone, dihydro-5,5-dimethyl-4-(3-oxobutyl)-; 4436-81-1; NSC45645; 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one; 16091-70-6; HEPTANOIC ACID,; HEPTANOIC ACID LACTONE DERIV; AC1L3CDV; AC1Q1K5S; SCHEMBL7128855; Heptanoic acid lactone derivative; AWQSAIIDOMEEOD-UHFFFAOYSA-N; NSC36847; NSC140633; NSC-36847; NSC140621; NSC127945; NSC-45645; AKOS006346009; NSC-127945; MCULE-6610625549; NSC-140621; NSC-140633; 5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one; C06066; 2(3H)-Furanone,5-dimethyl-4-(3-oxobutyl)-

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)

130.18

Topological Polar Surface Area (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H14O2
IUPAC Name: heptanoic acid
Canonical SMILES: CCCCCCC(=O)O
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8094
ChEBI ID: CHEBI:45571
CAS Number: 111-14-8
DrugBank ID: DB02938
TTD ID: D0H2RZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phospholipase A2 (PLA2G1B)	DTT	PLA2G1B	2.65E-01	-0.08	-0.21

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Novel antifungal agents, targets or therapeutic strategies for the treatment of invasive fungal diseases: a review of the literature (2005-2009). Rev Iberoam Micol. 2009 Mar 31;26(1):15-22.
4	Clocortolone pivalate: a paired comparison clinical trial of a new topical steroid in eczema/atopic dermatitis. Cutis. 1980 Jan;25(1):96-8.
5	Utilization of epidermal phospholipase A2 inhibition to monitor topical steroid action. Br J Dermatol. 1984 Jul;111 Suppl 27:195-203.
6	Structures from powders: diflorasone diacetate. Steroids. 2009 Jan;74(1):102-11.
7	Successful immunotherapy with T-cell epitope peptides of bee venom phospholipase A2 induces specific T-cell anergy in patients allergic to bee venom. J Allergy Clin Immunol. 1998 Jun;101(6 Pt 1):747-54.
8	Synthesis of benzoyl phenyl benzoates as effective inhibitors for phospholipase A2 and hyaluronidase enzymes. Bioorg Med Chem Lett. 2005 Sep 15;15(18):4100-4.
9	Manoalide, a phospholipase A2 inhibitor, inhibits arachidonate incorporation and turnover in brain phospholipids of the awake rat. Neurochem Res. 1998 Oct;23(10):1251-7.
10	Phospholipase A2, group IVA (cytosolic, calcium-dependent) (PLA2G4A). SciBX 1(41); doi:10.1038/scibx.2008.999. Nov. 13 2008
11	A novel treatment of contact dermatitis by topical application of phospholipase A2 inhibitor: a double-blind placebo-controlled pilot study. Int J Immunopathol Pharmacol. 2007 Jan-Mar;20(1):191-5.