| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180448
Max Phase: Preclinical
Molecular Formula: C34H33N3O2
Molecular Weight: 515.66
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCC(c2ccccc2)O1
Standard InChI: InChI=1S/C34H33N3O2/c35-34-36-31-22-28(26-16-14-25(15-17-26)11-7-10-24-8-3-1-4-9-24)18-20-30(31)33(38)37(34)23-29-19-21-32(39-29)27-12-5-2-6-13-27/h1-6,8-9,12-18,20,22,29,32H,7,10-11,19,21,23H2,(H2,35,36)
Standard InChI Key: OBJZAQZWSSSART-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 515.66 | Molecular Weight (Monoisotopic): 515.2573 | AlogP: 6.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.19 | CX LogP: 7.55 | CX LogD: 7.55 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -0.07 |
References
| 1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
Source
Source(1):