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ID: ALA505265
Max Phase: Preclinical
Molecular Formula: C18H22ClFN2O3
Molecular Weight: 368.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1ncc(OCc2ccc(OCCCF)cc2)c(Cl)c1=O
Standard InChI: InChI=1S/C18H22ClFN2O3/c1-18(2,3)22-17(23)16(19)15(11-21-22)25-12-13-5-7-14(8-6-13)24-10-4-9-20/h5-8,11H,4,9-10,12H2,1-3H3
Standard InChI Key: HSYUQFHLKYEJRQ-UHFFFAOYSA-N
Associated Targets(non-human)
Heart 1007 Activities
Lung 635 Activities
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Liver 4264 Activities
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Femur 70 Activities
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Blood 1237 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 368.84 | Molecular Weight (Monoisotopic): 368.1303 | AlogP: 3.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.14 |
References
| 1. Purohit A, Radeke H, Azure M, Hanson K, Benetti R, Su F, Yalamanchili P, Yu M, Hayes M, Guaraldi M, Kagan M, Robinson S, Casebier D.. (2008) Synthesis and biological evaluation of pyridazinone analogues as potential cardiac positron emission tomography tracers., 51 (10): [PMID:18422306] [10.1021/jm701443n] |
Source
Source(1):