| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229425
Max Phase: Preclinical
Molecular Formula: C20H23FN4O4
Molecular Weight: 402.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOC(=O)/C(C#N)=C(\NCc1nc(-c2ccc(F)cc2)no1)C(C)C
Standard InChI: InChI=1S/C20H23FN4O4/c1-4-27-9-10-28-20(26)16(11-22)18(13(2)3)23-12-17-24-19(25-29-17)14-5-7-15(21)8-6-14/h5-8,13,23H,4,9-10,12H2,1-3H3/b18-16-
Standard InChI Key: UTTIXRJDCSKJTQ-VLGSPTGOSA-N
Associated Targets(non-human)
Medicago sativa 511 Activities
Amaranthus retroflexus 1838 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Brassica napus 1186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Digitaria sanguinalis 1594 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 402.43 | Molecular Weight (Monoisotopic): 402.1703 | AlogP: 2.98 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -1.85 |
References
| 1. Zhao Q, Liu S, Li Y, Wang Q.. (2009) Design, synthesis, and biological activities of novel 2-cyanoacrylates containing oxazole, oxadiazole, or quinoline moieties., 57 (7): [PMID:19271709] [10.1021/jf803632t] |
Source
Source(1):