| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2260970
Max Phase: Preclinical
Molecular Formula: C21H14Cl2N4O3
Molecular Weight: 441.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC(Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1
Standard InChI: InChI=1S/C21H14Cl2N4O3/c22-14-7-8-15(16(23)10-14)20(28)19(30-21(29)13-4-3-9-24-11-13)12-27-18-6-2-1-5-17(18)25-26-27/h1-11,19H,12H2
Standard InChI Key: GXRCXJHQJMAHSV-UHFFFAOYSA-N
Associated Targets(non-human)
Mycosphaerella arachidis 441 Activities
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: 441.27 | Molecular Weight (Monoisotopic): 440.0443 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 3.24 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.41 |
References
| 1. Wan J, Yan X, Ma C, Bi S, Zhu H. (2010) Synthesis, structure characterization, and biological evaluation of some new 1,2,3-benzotriazole derivatives, 19 (8): [10.1007/s00044-009-9243-3] |
Source
Source(1):