| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4210479
Max Phase: Preclinical
Molecular Formula: C26H28N6O3
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC
Standard InChI: InChI=1S/C26H28N6O3/c1-34-22-10-7-18(13-23(22)35-2)25(33)29-12-11-16-3-5-17(6-4-16)15-30-19-8-9-21-20(14-19)24(27)32-26(28)31-21/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)(H4,27,28,31,32)
Standard InChI Key: OQWXYIJGZBJBGH-UHFFFAOYSA-N
Associated Targets(non-human)
Cysteine protease falcipain-2 149 Activities
Dihydrofolate reductase 1810 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: 472.55 | Molecular Weight (Monoisotopic): 472.2223 | AlogP: 3.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 3.01 | CX LogD: 2.71 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.98 |
References
| 1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J.. (2017) Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely., 25 (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017] |
Source
Source(1):