| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543535
Max Phase: Preclinical
Molecular Formula: C39H50N4O
Molecular Weight: 590.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(Nc3cc(C)nc4ccccc34)cc2)C2CCN(CCC(C)C)CC2)cc1
Standard InChI: InChI=1S/C39H50N4O/c1-5-6-7-10-31-13-17-33(18-14-31)39(44)43(35-22-25-42(26-23-35)24-21-29(2)3)28-32-15-19-34(20-16-32)41-38-27-30(4)40-37-12-9-8-11-36(37)38/h8-9,11-20,27,29,35H,5-7,10,21-26,28H2,1-4H3,(H,40,41)
Standard InChI Key: GTRZYOUQHDCZMS-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Plasmepsin 1 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 590.86 | Molecular Weight (Monoisotopic): 590.3985 | AlogP: 9.17 | #Rotatable Bonds: 13 |
| Polar Surface Area: 48.47 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 8.65 | CX LogD: 5.98 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -1.24 |
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):