| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3344163
Max Phase: Preclinical
Molecular Formula: C36H56F3N7O8
Molecular Weight: 657.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C34H55N7O6.C2HF3O2/c1-23(38-32(45)27(18-11-19-37-33(35)36)41-34(46)47-22-25-14-7-3-8-15-25)31(44)40-28(20-24-12-5-2-6-13-24)29(42)21-30(43)39-26-16-9-4-10-17-26;3-2(4,5)1(6)7/h3,7-8,14-15,23-24,26-29,42H,2,4-6,9-13,16-22H2,1H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H4,35,36,37);(H,6,7)/t23-,27-,28-,29-;/m0./s1
Standard InChI Key: LLMGUXHGJJSFCY-RTVSENNESA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Beta-secretase 1 15641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Plasmepsin V 114 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmepsin V 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 657.86 | Molecular Weight (Monoisotopic): 657.4214 | AlogP: 2.70 | #Rotatable Bonds: 17 |
| Polar Surface Area: 207.76 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 11.84 | CX LogP: 2.07 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: 0.05 |
References
| 1. Sleebs BE, Gazdik M, O'Neill MT, Rajasekaran P, Lopaticki S, Lackovic K, Lowes K, Smith BJ, Cowman AF, Boddey JA.. (2014) Transition state mimetics of the Plasmodium export element are potent inhibitors of Plasmepsin V from P. falciparum and P. vivax., 57 (18): [PMID:25167370] [10.1021/jm500797g] |
Source
Source(1):