(S)-4-hydroxy-N-((2R,3R,5S,6S)-6-((5-((3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dien-1-yl)-2,5-dimethyltetrahydro-2H-pyran-3-yl)pent-2-enamide

ID: ALA5209384

Chembl Id: CHEMBL5209384

PubChem CID: 25025834

Max Phase: Preclinical

Molecular Formula: C26H41NO6

Molecular Weight: 463.62

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(/C=C/[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C

Standard InChI:  InChI=1S/C26H41NO6/c1-16(8-11-22-24(30)26(15-31-26)14-25(5,6)33-22)7-10-21-17(2)13-20(19(4)32-21)27-23(29)12-9-18(3)28/h7-9,11-12,17-22,24,28,30H,10,13-15H2,1-6H3,(H,27,29)/b11-8+,12-9-,16-7+/t17-,18-,19+,20+,21-,22+,24+,26+/m0/s1

Standard InChI Key:  BGOLKOWNOSWNQB-VCGHODPJSA-N

Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116/VM46 (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 463.62Molecular Weight (Monoisotopic): 463.2934AlogP: 2.81#Rotatable Bonds: 7
Polar Surface Area: 100.55Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.91CX Basic pKa: CX LogP: 2.05CX LogD: 2.05
Aromatic Rings: Heavy Atoms: 33QED Weighted: 0.30Np Likeness Score: 2.50

References

1. Ghosh AK, Mishevich JL, Jurica MS..  (2021)  Spliceostatins and Derivatives: Chemical Syntheses and Biological Properties of Potent Splicing Inhibitors.,  84  (5.0): [PMID:33974423] [10.1021/acs.jnatprod.1c00100]

Source