| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286187
Max Phase: Preclinical
Molecular Formula: C18H16ClF3N4
Molecular Weight: 380.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](C)Nc1c(-c2c(F)cc(F)cc2F)c(Cl)nc2nccnc12
Standard InChI: InChI=1S/C18H16ClF3N4/c1-8(2)9(3)25-15-14(13-11(21)6-10(20)7-12(13)22)17(19)26-18-16(15)23-4-5-24-18/h4-9H,1-3H3,(H,24,25,26)/t9-/m1/s1
Standard InChI Key: CUKUJRDMNKPBIY-SECBINFHSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Puccinia triticina 278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Zymoseptoria tritici 367 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 380.80 | Molecular Weight (Monoisotopic): 380.1016 | AlogP: 5.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.93 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.90 |
References
| 1. Crowley PJ, Lamberth C, Müller U, Wendeborn S, Nebel K, Williams J, Sageot OA, Carter N, Mathie T, Kempf HJ, Godwin J, Schneiter P, Dobler MR.. (2010) Synthesis and fungicidal activity of tubulin polymerisation promoters. Part 1: pyrido[2,3-b]pyrazines., 66 (2): [PMID:19795441] [10.1002/ps.1852] |
Source
Source(1):