| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368645
Max Phase: Preclinical
Molecular Formula: C29H25ClNO5PS
Molecular Weight: 466.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(SCc2ccccc2)o1.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C29H25NOPS.ClHO4/c1-23-30-28(29(31-23)33-22-24-14-6-2-7-15-24)32(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27;2-1(3,4)5/h2-21H,22H2,1H3;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: KBROBKDEQDUBHZ-UHFFFAOYSA-M
Associated Targets(Human)
Huh-7 12904 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium yoelii 6656 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: 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 |
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Properties
| Molecular Weight: 466.57 | Molecular Weight (Monoisotopic): 466.1389 | AlogP: 5.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: -0.46 |
References
| 1. Plouffe D, Brinker A, McNamara C, Henson K, Kato N, Kuhen K, Nagle A, Adrián F, Matzen JT, Anderson P, Nam TG, Gray NS, Chatterjee A, Janes J, Yan SF, Trager R, Caldwell JS, Schultz PG, Zhou Y, Winzeler EA.. (2008) In silico activity profiling reveals the mechanism of action of antimalarials discovered in a high-throughput screen., 105 (26): [PMID:18579783] [10.1073/pnas.0802982105] |
| 2. Meister S, Plouffe DM, Kuhen KL, Bonamy GM, Wu T, Barnes SW, Bopp SE, Borboa R, Bright AT, Che J, Cohen S, Dharia NV, Gagaring K, Gettayacamin M, Gordon P, Groessl T, Kato N, Lee MC, McNamara CW, Fidock DA, Nagle A, Nam TG, Richmond W, Roland J, Rottmann M, Zhou B, Froissard P, Glynne RJ, Mazier D, Sattabongkot J, Schultz PG, Tuntland T, Walker JR, Zhou Y, Chatterjee A, Diagana TT, Winzeler EA.. (2011) Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery., 334 (6061): [PMID:22096101] [10.1126/science.1211936] |
Source
Source(1):