ID: ALA1796462
Chembl Id: CHEMBL1796462
PubChem CID: 10542018
Max Phase: Preclinical
Molecular Formula: C16H15N3O3
Molecular Weight: 297.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1ccc2nc(-c3ccc4c(c3)OCO4)cn2n1
Standard InChI: InChI=1S/C16H15N3O3/c1-2-7-20-16-6-5-15-17-12(9-19(15)18-16)11-3-4-13-14(8-11)22-10-21-13/h3-6,8-9H,2,7,10H2,1H3
Standard InChI Key: XGKGLOKHXCXVPZ-UHFFFAOYSA-N
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| 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 |
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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: 297.31 | Molecular Weight (Monoisotopic): 297.1113 | AlogP: 2.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.58 |
| 1. Ali A, Cablewski T, Francis CL, Ganguly AK, Sargent RM, Sawutz DG, Winzenberg KN.. (2011) 2-Phenylimidazo[1,2-b]pyridazine derivatives highly active against Haemonchus contortus., 21 (14): [PMID:21684739] [10.1016/j.bmcl.2011.05.096] |
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