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ID: ALA2253336
Max Phase: Preclinical
Molecular Formula: C15H8ClF4N5O2
Molecular Weight: 401.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1cc(-n2nnc3c(c(C(F)(F)F)nn3C)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C15H8ClF4N5O2/c1-3-4-27-10-6-9(8(17)5-7(10)16)25-14(26)11-12(15(18,19)20)22-24(2)13(11)21-23-25/h1,5-6H,4H2,2H3
Standard InChI Key: OTQPOBKCNCGFEN-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: 401.71 | Molecular Weight (Monoisotopic): 401.0303 | AlogP: 2.34 | #Rotatable Bonds: 3 |
| 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: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -2.12 |
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):