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ID: ALA2253457
Max Phase: Preclinical
Molecular Formula: C16H13ClFN5O2
Molecular Weight: 361.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl
Standard InChI: InChI=1S/C16H13ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2
Standard InChI Key: XBJDNYVHCMGWON-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: 361.76 | Molecular Weight (Monoisotopic): 361.0742 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| 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: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -2.11 |
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):