ID: ALA4174898
Chembl Id: CHEMBL4174898
PubChem CID: 145951067
Max Phase: Preclinical
Molecular Formula: C31H31ClN3O4
Molecular Weight: 545.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)Nc1ccc3c(c1)C(C)(C)N([O])C3(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C31H31ClN3O4/c1-18-23(17-28(36)33-21-11-13-25-26(15-21)31(4,5)35(38)30(25,2)3)24-16-22(39-6)12-14-27(24)34(18)29(37)19-7-9-20(32)10-8-19/h7-16H,17H2,1-6H3,(H,33,36)
Standard InChI Key: LYSIWBGBEMCABO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 545.06 | Molecular Weight (Monoisotopic): 544.2003 | AlogP: 6.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.85 | CX Basic pKa: ┄ | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: -0.86 |
| 1. Thomas K, Moody TW, Jensen RT, Tong J, Rayner CL, Barnett NL, Fairfull-Smith KE, Ridnour LA, Wink DA, Bottle SE.. (2018) Design, synthesis and biological evaluation of hybrid nitroxide-based non-steroidal anti-inflammatory drugs., 147 [PMID:29421569] [10.1016/j.ejmech.2018.01.077] |
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