ID: ALA3143972
Chembl Id: CHEMBL3143972
PubChem CID: 90663678
Max Phase: Preclinical
Molecular Formula: C9H9N5O4
Molecular Weight: 251.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NN1C(=O)NC(=O)C1Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C9H9N5O4/c10-13-7(8(15)12-9(13)16)11-5-2-1-3-6(4-5)14(17)18/h1-4,7,11H,10H2,(H,12,15,16)
Standard InChI Key: OVFFMDMGFRGOOY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 251.20 | Molecular Weight (Monoisotopic): 251.0655 | AlogP: -0.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 130.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.18 | CX Basic pKa: 3.40 | CX LogP: -0.13 | CX LogD: -0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.22 | Np Likeness Score: -1.39 |
| 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] |
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