ID: ALA3590506

Max Phase: Preclinical

Molecular Formula: C19H30O3

Molecular Weight: 306.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCCCCCCCCc1cc(O)cc(O)c1C(C)=O

Standard InChI:  InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h13-14,21-22H,3-12H2,1-2H3

Standard InChI Key:  GBKPEEONRMUYJY-UHFFFAOYSA-N

Associated Targets(Human)

Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bcl-xL/BAK 60 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Enterococcus faecalis 29875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 306.45Molecular Weight (Monoisotopic): 306.2195AlogP: 5.37#Rotatable Bonds: 11
Polar Surface Area: 57.53Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.98CX Basic pKa: CX LogP: 6.53CX LogD: 6.43
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.43Np Likeness Score: 1.07

References

1. Gutiérrez-Cepeda A, Fernández JJ, Norte M, Montalvão S, Tammela P, Souto ML..  (2015)  Acetate-Derived Metabolites from the Brown Alga Lobophora variegata.,  78  (7): [PMID:26126835] [10.1021/acs.jnatprod.5b00415]
2. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V..  (2016)  Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions.,  79  (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915]

Source