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
Logarithm of the Partition Coefficient (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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

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