| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454828
Max Phase: Preclinical
Molecular Formula: C41H58N4O4
Molecular Weight: 670.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CC(C)C)CC(C)C)cc(N3CCCCC3)c2)c1
Standard InChI: InChI=1S/C41H58N4O4/c1-29(2)27-45(28-30(3)4)40(48)33-22-32(23-35(24-33)44-19-12-9-13-20-44)39(47)43-37(21-31-15-10-8-11-16-31)38(46)26-42-41(5,6)34-17-14-18-36(25-34)49-7/h8,10-11,14-18,22-25,29-30,37-38,42,46H,9,12-13,19-21,26-28H2,1-7H3,(H,43,47)/t37-,38+/m0/s1
Standard InChI Key: WHGNYYBBVBYAKI-QPPIDDCLSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
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: 670.94 | Molecular Weight (Monoisotopic): 670.4458 | AlogP: 6.67 | #Rotatable Bonds: 16 |
| Polar Surface Area: 94.14 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.85 | CX LogP: 7.13 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -0.84 |
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
Source(1):