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ID: ALA2253334
Max Phase: Preclinical
Molecular Formula: C14H11ClFN5O2
Molecular Weight: 335.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C14H11ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h3,5-7H,1,4H2,2H3
Standard InChI Key: JIOCCNFCDLBZGH-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: 335.73 | Molecular Weight (Monoisotopic): 335.0585 | AlogP: 1.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -2.18 |
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):