N1-((2S,3R)-3-hydroxy-4-(2-(3-methoxyphenyl)propan-2-ylamino)-1-phenylbutan-2-yl)-N3-neopentylisophthalamide

ID: ALA4464784

Chembl Id: CHEMBL4464784

PubChem CID: 155530540

Max Phase: Preclinical

Molecular Formula: C33H43N3O4

Molecular Weight: 545.72

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)NCC(C)(C)C)c2)c1

Standard InChI:  InChI=1S/C33H43N3O4/c1-32(2,3)22-34-30(38)24-14-10-15-25(19-24)31(39)36-28(18-23-12-8-7-9-13-23)29(37)21-35-33(4,5)26-16-11-17-27(20-26)40-6/h7-17,19-20,28-29,35,37H,18,21-22H2,1-6H3,(H,34,38)(H,36,39)/t28-,29+/m0/s1

Standard InChI Key:  GJKQZFJOCTXOHB-URLMMPGGSA-N

Alternative Forms

  1. Parent:

    ALA4464784

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Associated Targets(Human)

CTSD Tchem Cathepsin D (3201 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmepsin 4 (112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PMI Plasmepsin 1 (207 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PMII 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

Calculated Properties

Molecular Weight: 545.72Molecular Weight (Monoisotopic): 545.3254AlogP: 4.70#Rotatable Bonds: 12
Polar Surface Area: 99.69Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.87CX Basic pKa: 8.85CX LogP: 5.09CX LogD: 3.63
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.26Np Likeness Score: -0.57

References

1. Zogota R, Kinena L, Withers-Martinez C, Blackman MJ, Bobrovs R, Pantelejevs T, Kanepe-Lapsa I, Ozola V, Jaudzems K, Suna E, Jirgensons A..  (2019)  Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D.,  163  [PMID:30529637] [10.1016/j.ejmech.2018.11.068]

Source