| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587814
Max Phase: Preclinical
Molecular Formula: C38H41N3O
Molecular Weight: 555.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(C#N)cc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C38H41N3O/c1-2-3-5-8-30-11-21-36(22-12-30)38(42)41(37-23-25-40(26-24-37)28-32-9-6-4-7-10-32)29-33-15-19-35(20-16-33)34-17-13-31(27-39)14-18-34/h4,6-7,9-22,37H,2-3,5,8,23-26,28-29H2,1H3
Standard InChI Key: KNKUVTZTBYCYJD-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 555.77 | Molecular Weight (Monoisotopic): 555.3250 | AlogP: 8.26 | #Rotatable Bonds: 11 |
| Polar Surface Area: 47.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.48 | CX LogP: 8.54 | CX LogD: 7.43 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -1.22 |
References
| 1. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622] |
Source
Source(1):