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ID: ALA2253339
Max Phase: Preclinical
Molecular Formula: C16H11FN6O3
Molecular Weight: 354.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4C)c3=O)cc21
Standard InChI: InChI=1S/C16H11FN6O3/c1-3-4-22-12-6-11(10(17)5-13(12)26-8-14(22)24)23-16(25)9-7-18-21(2)15(9)19-20-23/h1,5-7H,4,8H2,2H3
Standard InChI Key: DAGYZQDIDXROJC-UHFFFAOYSA-N
Associated Targets(non-human)
Digitaria sanguinalis 1594 Activities
Echinochloa crus-galli 3685 Activities
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Amaranthus retroflexus 1838 Activities
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Brassica rapa subsp. oleifera 1696 Activities
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Protoporphyrinogen IX oxidase 35 Activities
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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: 354.30 | Molecular Weight (Monoisotopic): 354.0877 | AlogP: 0.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -2.20 |
References
| 1. Li HB, Zhu YQ, Song XW, Hu FZ, Liu B, Li YH, Niu ZX, Liu P, Wang ZH, Song HB, Zou XM, Yang HZ.. (2008) Novel protoporphyrinogen oxidase inhibitors: 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives., 56 (20): [PMID:18808144] [10.1021/jf801774k] |
Source
Source(1):