| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589446
Max Phase: Preclinical
Molecular Formula: C18H21N3O3S
Molecular Weight: 359.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2C
Standard InChI: InChI=1S/C18H21N3O3S/c1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-8-13(23-4)6-7-16(14)21(18)3/h6-9H,10H2,1-5H3
Standard InChI Key: RUGQJBJNYIHOIW-UHFFFAOYSA-N
Associated Targets(Human)
NAD(+) hydrolase SARM1 87 Activities
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: 359.45 | Molecular Weight (Monoisotopic): 359.1304 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.23 | 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: 4.77 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.78 |
References
| 1. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
Source
Source(1):