ID: ALA4450885

Max Phase: Preclinical

Molecular Formula: C20H20N2O3

Molecular Weight: 336.39

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]2[C@@H]1C=O

Standard InChI:  InChI=1S/C20H20N2O3/c1-11-15(9-23)14-8-18-19-13(12-4-2-3-5-17(12)21-19)6-7-22(18)20(24)16(14)10-25-11/h2-5,9-11,14-15,18,21H,6-8H2,1H3/t11-,14+,15-,18+/m1/s1

Standard InChI Key:  KCMWOWTUEWHAMM-OPNLHGRLSA-N

Associated Targets(non-human)

Haemophilus influenzae 8812 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Properties

Molecular Weight: 336.39Molecular Weight (Monoisotopic): 336.1474AlogP: 2.73#Rotatable Bonds: 1
Polar Surface Area: 62.40Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 1.36CX LogD: 1.36
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: 1.70

References

1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS..  (2019)  Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities.,  82  (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463]

Source