ID: ALA1525705
Chembl Id: CHEMBL1525705
Cas Number: 1698-60-8
PubChem CID: 15546
Product Number: P138358
Max Phase: Preclinical
Molecular Formula: C10H8ClN3O
Molecular Weight: 221.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cnn(-c2ccccc2)c(=O)c1Cl
Standard InChI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
Standard InChI Key: WYKYKTKDBLFHCY-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 221.65 | Molecular Weight (Monoisotopic): 221.0356 | AlogP: 1.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.11 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
| 2. Qasem JR.. (2006) Chemical weed control in seedbed sown onion (Allium cepa L.), 25 (6): [10.1016/j.cropro.2005.09.008] |
| 3. PubChem BioAssay data set, |
Source(2):
