NA

ID: ALA4863209

Chembl Id: CHEMBL4863209

PubChem CID: 164619154

Max Phase: Preclinical

Molecular Formula: C23H32O7

Molecular Weight: 420.50

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](OCc2cc(O)cc(CO)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C23H32O7/c1-13-4-5-19-14(2)20(26-12-16-8-15(11-24)9-17(25)10-16)27-21-23(19)18(13)6-7-22(3,28-21)29-30-23/h8-10,13-14,18-21,24-25H,4-7,11-12H2,1-3H3/t13-,14-,18+,19+,20+,21-,22+,23-/m1/s1

Standard InChI Key:  VPRKPDBIWCDMHO-FHSPECKKSA-N

Alternative Forms

  1. Parent:

    ALA4863209

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
H322 (48 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: 420.50Molecular Weight (Monoisotopic): 420.2148AlogP: 3.61#Rotatable Bonds: 4
Polar Surface Area: 86.61Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.22CX Basic pKa: CX LogP: 4.13CX LogD: 4.13
Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.72Np Likeness Score: 2.98

References

1. Zou X, Liu C, Li C, Fu R, Xu W, Bian H, Dong X, Zhao X, Xu Z, Zhang J, Shen Z..  (2021)  Study on the structure-activity relationship of dihydroartemisinin derivatives: Discovery, synthesis, and biological evaluation of dihydroartemisinin-bile acid conjugates as potential anticancer agents.,  225  [PMID:34399390] [10.1016/j.ejmech.2021.113754]

Source