| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790748
Max Phase: Preclinical
Molecular Formula: C22H19NO5S
Molecular Weight: 409.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1S(=O)(=O)Oc1cccc2oc(=O)n(CCc3ccccc3)c12
Standard InChI: InChI=1S/C22H19NO5S/c1-16-8-5-6-13-20(16)29(25,26)28-19-12-7-11-18-21(19)23(22(24)27-18)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3
Standard InChI Key: HLMWLMYFYJULIT-UHFFFAOYSA-N
Associated Targets(non-human)
Nitric oxide synthase, inducible 3573 Activities
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 409.46 | Molecular Weight (Monoisotopic): 409.0984 | AlogP: 3.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.07 |
References
| 1. Tang L,Gao XH,Zhao B,Luo JR,Shi XY,Ge R,Ban SR,Li QS. (2020) Design and synthesis of new disubstituted benzoxazolone derivatives that act as iNOS inhibitors with potent anti-inflammatory activity against LPS-induced acute lung injury (ALI)., 28 (21.0): [PMID:33065432] [10.1016/j.bmc.2020.115733] |
Source
Source(1):