| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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METOSULAM
ID: ALA2288020
Max Phase: Preclinical
Molecular Formula: C14H13Cl2N5O4S
Molecular Weight: 418.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1
Standard InChI: InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
Standard InChI Key: VGHPMIFEKOFHHQ-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: 418.26 | Molecular Weight (Monoisotopic): 417.0065 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.57 |
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] |
Source
Source(1):