Details of the Drug

General Information of Drug (ID: DMGEO8N)

Drug Name

HEPTANOATE

Synonyms

Heptanoate; enanthate; Heptanoic acid, ion(1-); oenanthate; oenanthylate; heptoate; enanthylate; n-heptylate; n-heptanoate; n-heptoate; heptylate; 1-hexanecarboxylate; 7563-37-3; CH3-[CH2]5-COO(-); EINECS 231-459-7; AC1L3PEG; AC1Q2VSF; AC1Q22DU; CTK5E1803; CHEBI:32362; MNWFXJYAOYHMED-UHFFFAOYSA-M; STL483842; BDBM50240408; AKOS024438002; CJ-25028; 9187-EP2316836A1; 9187-EP2316835A1; 9187-EP2316834A1; 9187-EP2298734A2; 9187-EP2295437A1; 9187-EP2295426A1; 9187-EP2295413A1; 9187-EP2292614A1; 9187-EP2292227A2; 9187-EP2275412A1; 9187-EP2270004A1

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)

129.18

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C7H13O2-
IUPAC Name: heptanoate
Canonical SMILES: CCCCCCC(=O)[O-]
InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 93052
ChEBI ID: CHEBI:32362
CAS Number: 7563-37-3
TTD ID: D0L7UB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Solute carrier family 22 member 8 (SLC22A8)	TTTQR47	S22A8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structural variation governs substrate specificity for organic anion transporter (OAT) homologs. Potential remote sensing by OAT family members. J Biol Chem. 2007 Aug 17;282(33):23841-53.