Details of the Drug

General Information of Drug (ID: DMQZU9G)

Drug Name

3-(heptyloxy)benzoic acid

Synonyms

3-(Heptyloxy)benzoic Acid; 3-(heptyloxy)benzoate; 3-heptyloxybenzoate; 3-heptyloxybenzoic acid; 3-n-Heptyloxybenzoic acid; SCHEMBL7047692; CHEMBL1161949; FOFZVIUYGPBWLV-UHFFFAOYSA-N; ZINC14980578; AKOS005288423; AS01084; DB07355

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

236.31

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H20O3
IUPAC Name: 3-heptoxybenzoic acid
Canonical SMILES: CCCCCCCOC1=CC=CC(=C1)C(=O)O
InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKey: FOFZVIUYGPBWLV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 14368760
DrugBank ID: DB07355
TTD ID: D05MXM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pseudomonas UDP-3-O-acyl-GlcNAc deacetylase (Pseudo lpxC)	TT0OFWN	LPXC_PSEAE	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.