| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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IMAZAPYR
ID: ALA1621900
Max Phase: Preclinical
Molecular Formula: C13H15N3O3
Molecular Weight: 261.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
Standard InChI: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
Standard InChI Key: CLQMBPJKHLGMQK-UHFFFAOYSA-N
Associated Targets(non-human)
Raphanus raphanistrum (44 Activities)
Acetolactate synthase (21 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 261.28 | Molecular Weight (Monoisotopic): 261.1113 | AlogP: 1.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.65 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 1.65 | CX LogP: 1.46 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.27 |
References
| 1. Han H, Yu Q, Purba E, Li M, Walsh M, Friesen S, Powles SB.. (2012) A novel amino acid substitution Ala-122-Tyr in ALS confers high-level and broad resistance across ALS-inhibiting herbicides., 68 (8): [PMID:22431132] [10.1002/ps.3278] |
| 2. PubChem BioAssay data set, |
Source
Source(2):