| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3823652
Max Phase: Preclinical
Molecular Formula: C21H20BrN3O5S
Molecular Weight: 506.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccncc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H20BrN3O5S/c1-29-19-11-12-23-13-17(19)24-21(26)14-25(18-5-3-4-6-20(18)30-2)31(27,28)16-9-7-15(22)8-10-16/h3-13H,14H2,1-2H3,(H,24,26)
Standard InChI Key: PNVSFAUCKFWCKP-UHFFFAOYSA-N
Associated Targets(non-human)
P19 309 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 506.38 | Molecular Weight (Monoisotopic): 505.0307 | AlogP: 3.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 5.88 | CX LogP: 2.83 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.76 |
References
| 1. Ku JM, Park K, Lee JH, Cho KJ, Nam YJ, Jeong DY, Kim YH, Kwon S, Park JY, Yang J, Nam TG, Yoon SH, Ahn S, Choi Y.. (2016) Discovery, Optimization, and Biological Evaluation of Sulfonamidoacetamides as an Inducer of Axon Regeneration., 59 (10): [PMID:27007292] [10.1021/acs.jmedchem.6b00015] |
Source
Source(1):