ID: ALA2251447
Max Phase: Preclinical
Molecular Formula: CaCl2O2
Molecular Weight: 52.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [Ca+2].[O-]Cl.[O-]Cl
Standard InChI: InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1
Standard InChI Key: ZKQDCIXGCQPQNV-UHFFFAOYSA-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: 52.46 | Molecular Weight (Monoisotopic): 51.9716 | AlogP: 0.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 0.32 | CX LogD: 0.21 |
| Aromatic Rings: 0 | Heavy Atoms: 2 | QED Weighted: 0.42 | Np Likeness Score: -0.04 |
| 1. Nel B, Steinberg C, Labuschagne N, Viljoen A.. (2007) Evaluation of fungicides and sterilants for potential application in the management of Fusarium wilt of banana, 26 (4): [10.1016/j.cropro.2006.06.008] |
Source(1):
