Khookerianic acid B

ID: ALA4589356

Chembl Id: CHEMBL4589356

PubChem CID: 155568001

Max Phase: Preclinical

Molecular Formula: C18H26O3

Molecular Weight: 290.40

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC/C=C\CCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,20,21)/b6-5-

Standard InChI Key:  LHXUWPZWLQCBNI-WAYWQWQTSA-N

Alternative Forms

  1. Parent:

    ALA4589356

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Associated Targets(Human)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist (60 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCL2L1 Tchem Bcl-xL/BAK (60 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Calculated Properties

Molecular Weight: 290.40Molecular Weight (Monoisotopic): 290.1882AlogP: 4.94#Rotatable Bonds: 10
Polar Surface Area: 57.53Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 2.64CX Basic pKa: CX LogP: 6.57CX LogD: 3.07
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.47Np Likeness Score: 1.17

References

1. 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