(E)-5-[(1R,2R,4R,4aR,8aS)-1,2,4a,5-tetramethyl-4-[2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enoic acid

ID: ALA4641291

Chembl Id: CHEMBL4641291

PubChem CID: 156017441

Max Phase: Preclinical

Molecular Formula: C25H38O4

Molecular Weight: 402.58

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H]2CCC=C(C)[C@]12C

Standard InChI:  InChI=1S/C25H38O4/c1-8-17(3)23(28)29-21-15-19(5)24(6,13-12-16(2)14-22(26)27)20-11-9-10-18(4)25(20,21)7/h8,10,14,19-21H,9,11-13,15H2,1-7H3,(H,26,27)/b16-14+,17-8+/t19-,20+,21-,24-,25+/m1/s1

Standard InChI Key:  XEAOZVIWAIPENF-JNMAUSSQSA-N

Alternative Forms

  1. Parent:

    ALA4641291

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Associated Targets(Human)

KIFC1 Tchem Kinesin-like protein KIFC1 (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 (2654 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: 402.58Molecular Weight (Monoisotopic): 402.2770AlogP: 6.08#Rotatable Bonds: 6
Polar Surface Area: 63.60Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.65CX Basic pKa: CX LogP: 6.40CX LogD: 3.72
Aromatic Rings: Heavy Atoms: 29QED Weighted: 0.33Np Likeness Score: 3.25

References

1. Kurisawa N, Yukawa M, Koshino H, Onodera T, Toda T, Kimura KI..  (2020)  Kolavenic acid analog restores growth in HSET-overproducing fission yeast cells and multipolar mitosis in MDA-MB-231 human cells.,  28  (1): [PMID:31753800] [10.1016/j.bmc.2019.115154]

Source