ID: ALA5194221

Max Phase: Preclinical

Molecular Formula: C20H13ClO5

Molecular Weight: 368.77

Associated Items:

Representations

Canonical SMILES:  O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)[C@@H](O)[C@H](Cl)[C@@H]3O

Standard InChI:  InChI=1S/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,18-20,22,24-26H/t18-,19-,20-/m1/s1

Standard InChI Key:  WMMWIHQSOQIWMG-VAMGGRTRSA-N

Associated Targets(Human)

P3HR-1 52 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human gammaherpesvirus 4 1538 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

BV-2 3710 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: 368.77Molecular Weight (Monoisotopic): 368.0452AlogP: 3.30#Rotatable Bonds: 0
Polar Surface Area: 97.99Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.53CX Basic pKa: CX LogP: 3.08CX LogD: 3.05
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.36Np Likeness Score: 1.47

References

1. Chang CH, Lee YC, Hsiao G, Chang LK, Chi WC, Cheng YC, Huang SJ, Wang TC, Lu YS, Lee TH..  (2022)  Anti-Epstein-Barr Viral Agents from the Medicinal Herb-Derived Fungus Alternaria alstroemeriae Km2286.,  85  (11.0): [PMID:36346918] [10.1021/acs.jnatprod.2c00783]

Source