MMV1799896

ID: ALA5314307

Chembl Id: CHEMBL5314307

Max Phase: Preclinical

Molecular Formula: C23H30N4O3

Molecular Weight: 410.52

Associated Items:

Names and Identifiers

Canonical SMILES:  c1cc2ccc(CN3CCC(OCCc4noc(C5CCOCC5)n4)CC3)cc2[nH]1

Standard InChI:  InChI=1S/C23H30N4O3/c1-2-18-3-9-24-21(18)15-17(1)16-27-10-4-20(5-11-27)29-14-8-22-25-23(30-26-22)19-6-12-28-13-7-19/h1-3,9,15,19-20,24H,4-8,10-14,16H2

Standard InChI Key:  ZVWMOQAWLSOQOQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5314307

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Associated Targets(non-human)

Plasmodium falciparum (966862 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

Calculated Properties

Molecular Weight: 410.52Molecular Weight (Monoisotopic): 410.2318AlogP: 3.67#Rotatable Bonds: 7
Polar Surface Area: 76.41Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.88CX LogP: 2.66CX LogD: 1.17
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.64Np Likeness Score: -1.29

References

1. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR..  (2023)  MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity.,  14  (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369]

Source

Source(1):