| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3545828
Max Phase: Preclinical
Molecular Formula: C33H48ClN7O6
Molecular Weight: 674.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C33H48ClN7O6/c1-21(2)18-27(28(42)19-29(43)37-17-15-23-11-13-25(34)14-12-23)40-30(44)22(3)39-31(45)26(10-7-16-38-32(35)36)41-33(46)47-20-24-8-5-4-6-9-24/h4-6,8-9,11-14,21-22,26-28,42H,7,10,15-20H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)(H,41,46)(H4,35,36,38)/t22-,26-,27-,28-/m0/s1
Standard InChI Key: GGANWADJYOEBIJ-ACNFANBVSA-N
Associated Targets(Human)
HepG2 196354 Activities
Serum 1292 Activities
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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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Plasmodium falciparum 966862 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 674.24 | Molecular Weight (Monoisotopic): 673.3355 | AlogP: 2.34 | #Rotatable Bonds: 19 |
| 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: 12.46 | CX Basic pKa: 11.85 | CX LogP: 2.02 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.06 | Np Likeness Score: 0.04 |
References
| 1. Gazdik M, O'Neill MT, Lopaticki S, Lowes KN, Smith BJ, Cowman AF, Boddey JA, Sleebs BE. (2015) The effect of N-methylation on transition state mimetic inhibitors of the Plasmodium protease, plasmepsin V, 6 (3): [10.1039/C4MD00409D] |
Source
Source(1):