ID: ALA4558605

Max Phase: Preclinical

Molecular Formula: C28H43NO

Molecular Weight: 409.66

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(C)CCCN(CCCC(C)C)CC(O)c1cc2c(c3ccccc13)CCCC2

Standard InChI:  InChI=1S/C28H43NO/c1-21(2)11-9-17-29(18-10-12-22(3)4)20-28(30)27-19-23-13-5-6-14-24(23)25-15-7-8-16-26(25)27/h7-8,15-16,19,21-22,28,30H,5-6,9-14,17-18,20H2,1-4H3

Standard InChI Key:  CMRXWGIWQNOVPL-UHFFFAOYSA-N

Associated Targets(non-human)

Plasmepsin 2 774 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

Properties

Molecular Weight: 409.66Molecular Weight (Monoisotopic): 409.3345AlogP: 6.93#Rotatable Bonds: 11
Polar Surface Area: 23.47Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.93CX LogP: 7.84CX LogD: 5.35
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -0.10

References

1. Bobrovs R, Jaudzems K, Jirgensons A..  (2019)  Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases.,  62  (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184]

Source