ID: ALA5182080

Max Phase: Preclinical

Molecular Formula: C15H18O5

Molecular Weight: 278.30

Associated Items:

Representations

Canonical SMILES:  CO[C@H](Cc1cc2ccc(=O)oc2cc1O)C(C)(C)O

Standard InChI:  InChI=1S/C15H18O5/c1-15(2,18)13(19-3)7-10-6-9-4-5-14(17)20-12(9)8-11(10)16/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1

Standard InChI Key:  OJEGRVOAHOTCSV-CYBMUJFWSA-N

Associated Targets(Human)

C8166 1658 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus type 1 reverse transcriptase 18245 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

Properties

Molecular Weight: 278.30Molecular Weight (Monoisotopic): 278.1154AlogP: 1.83#Rotatable Bonds: 4
Polar Surface Area: 79.90Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.94CX Basic pKa: CX LogP: 1.71CX LogD: 1.60
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.83Np Likeness Score: 1.52

References

1. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D..  (2022)  Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs.,  233  [PMID:35276425] [10.1016/j.ejmech.2022.114217]

Source