| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781766
Max Phase: Preclinical
Molecular Formula: C19H17N3O5S
Molecular Weight: 399.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2c(=O)oc3cccc(OS(=O)(=O)c4cn(C)cn4)c32)cc1
Standard InChI: InChI=1S/C19H17N3O5S/c1-13-6-8-14(9-7-13)10-22-18-15(26-19(22)23)4-3-5-16(18)27-28(24,25)17-11-21(2)12-20-17/h3-9,11-12H,10H2,1-2H3
Standard InChI Key: NKJRVFNMPYQGBB-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: 399.43 | Molecular Weight (Monoisotopic): 399.0889 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.19 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.10 |
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):