| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578117
Max Phase: Preclinical
Molecular Formula: C31H40N2O2S
Molecular Weight: 504.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C31H40N2O2S/c1-2-3-4-5-6-7-10-23-14-17-27(18-15-23)36(34,35)31-29-20-19-28(33-29)30(31)32-22-24-13-16-25-11-8-9-12-26(25)21-24/h8-9,11-18,21,28-33H,2-7,10,19-20,22H2,1H3
Standard InChI Key: MCBLNMDMXVJSCB-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Plasmepsin 4 112 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: 504.74 | Molecular Weight (Monoisotopic): 504.2810 | AlogP: 6.18 | #Rotatable Bonds: 12 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 7.20 | CX LogD: 6.44 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.07 |
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
Source(1):