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ID: ALA2088588
Max Phase: Preclinical
Molecular Formula: C23H16F2N2O5
Molecular Weight: 438.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
Standard InChI: InChI=1S/C23H16F2N2O5/c1-30-19-6-3-13(23(29)31-2)11-15(19)22-17-5-8-21(26-27(17)10-9-18(22)28)32-20-7-4-14(24)12-16(20)25/h3-12H,1-2H3
Standard InChI Key: TWNBTPCBVWGARD-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Blood 2950 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: 438.39 | Molecular Weight (Monoisotopic): 438.1027 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.16 |
References
| 1. 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):