ID: ALA1907183
Chembl Id: CHEMBL1907183
Max Phase: Preclinical
Molecular Formula: C11H15N3O2
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)Oc1cccc(/N=C/N(C)C)c1
Standard InChI: InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+
Standard InChI Key: RMFNNCGOSPBBAD-MDWZMJQESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 221.26 | Molecular Weight (Monoisotopic): 221.1164 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.93 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 1.08 | CX LogD: -0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -0.94 |
| 1. López-Soler N, Cervera A, Quinto V, Abellán J, Bielza P, Martínez-Pardo R, Garcerá MD.. (2011) Esterase inhibition by synergists in the western flower thrips Frankliniella occidentalis., 67 (12): [PMID:21656898] [10.1002/ps.2211] |
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