| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3736027
Max Phase: Preclinical
Molecular Formula: C34H50ClN7O6
Molecular Weight: 688.27
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)N(C)C(=O)OCc1ccccc1)[C@@H](O)CC(=O)NCCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C34H50ClN7O6/c1-22(2)19-27(29(43)20-30(44)38-18-16-24-12-14-26(35)15-13-24)41-31(45)23(3)40-32(46)28(11-8-17-39-33(36)37)42(4)34(47)48-21-25-9-6-5-7-10-25/h5-7,9-10,12-15,22-23,27-29,43H,8,11,16-21H2,1-4H3,(H,38,44)(H,40,46)(H,41,45)(H4,36,37,39)/t23-,27-,28-,29-/m0/s1
Standard InChI Key: FFFLLRRZIBEMAH-HPEBZSCQSA-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: 688.27 | Molecular Weight (Monoisotopic): 687.3511 | AlogP: 2.69 | #Rotatable Bonds: 19 |
| Polar Surface Area: 198.97 | Molecular Species: BASE | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.53 | CX Basic pKa: 11.86 | CX LogP: 2.25 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: -0.01 |
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):