ID: ALA5283294
Chembl Id: CHEMBL5283294
Max Phase: Preclinical
Molecular Formula: C16H11ClF2N4O
Molecular Weight: 348.74
Associated Items:
Canonical SMILES: O=C(NC1CC1)c1nc2cccnn2c1-c1cc(F)c(Cl)c(F)c1
Standard InChI: InChI=1S/C16H11ClF2N4O/c17-13-10(18)6-8(7-11(13)19)15-14(16(24)21-9-3-4-9)22-12-2-1-5-20-23(12)15/h1-2,5-7,9H,3-4H2,(H,21,24)
Standard InChI Key: GYZISZRYVGZYRR-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 348.74 | Molecular Weight (Monoisotopic): 348.0589 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -1.87 |
| 1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
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