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ID: ALA1098546
Max Phase: Preclinical
Molecular Formula: C24H13F4N3O2
Molecular Weight: 451.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
Standard InChI: InChI=1S/C24H13F4N3O2/c1-12-29-30-24(33-12)13-9-17(27)22(18(28)10-13)23-20-4-2-3-19(31(20)8-7-21(23)32)15-6-5-14(25)11-16(15)26/h2-11H,1H3
Standard InChI Key: PKMRZFDBYNHTBY-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Blood 2950 Activities
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Pregnane X receptor 6667 Activities
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Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
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MAP kinase p38 beta 37 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: 451.38 | Molecular Weight (Monoisotopic): 451.0944 | AlogP: 5.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.07 |
References
| 1. Tynebor RM, Chen MH, Natarajan SR, O'Neill EA, Thompson JE, Fitzgerald CE, O'Keefe SJ, Doherty JB.. (2010) Synthesis and biological activity of 2H-quinolizin-2-one based p38alpha MAP kinase inhibitors., 20 (9): [PMID:20378346] [10.1016/j.bmcl.2010.03.069] |
| 2. Tynebor RM, Chen MH, Natarajan SR, O'Neill EA, Thompson JE, Fitzgerald CE, O'Keefe SJ, Doherty JB.. (2012) Synthesis and biological activity of pyridopyridazin-6-one p38α MAP kinase inhibitors. Part 2., 22 (18): [PMID:22901390] [10.1016/j.bmcl.2012.07.035] |
Source
Source(1):