| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649695
Max Phase: Preclinical
Molecular Formula: C16H15NO3S
Molecular Weight: 301.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)[C@H]2N=CO[C@@H]2c2ccccc2)cc1
Standard InChI: InChI=1S/C16H15NO3S/c1-12-7-9-14(10-8-12)21(18,19)16-15(20-11-17-16)13-5-3-2-4-6-13/h2-11,15-16H,1H3/t15-,16-/m1/s1
Standard InChI Key: IUFOWTSDXSAVKD-HZPDHXFCSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 301.37 | Molecular Weight (Monoisotopic): 301.0773 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.35 |
References
| 1. Rashamuse TJ, Harrison AT, Mosebi S, van Vuuren S, Coyanis EM, Bode ML.. (2020) Design, synthesis and biological evaluation of imidazole and oxazole fragments as HIV-1 integrase-LEDGF/p75 disruptors and inhibitors of microbial pathogens., 28 (1): [PMID:31753802] [10.1016/j.bmc.2019.115210] |
Source
Source(1):