| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458111
Max Phase: Preclinical
Molecular Formula: C17H16F3N3O2S
Molecular Weight: 383.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c(C)c1OCC(F)(F)F
Standard InChI: InChI=1S/C17H16F3N3O2S/c1-10-7-21-14(11(2)15(10)25-9-17(18,19)20)8-26(24)16-22-12-5-3-4-6-13(12)23-16/h3-7H,8-9H2,1-2H3,(H,22,23)/t26-/m1/s1
Standard InChI Key: FPVRBOKLMQOBQO-AREMUKBSSA-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: 383.39 | Molecular Weight (Monoisotopic): 383.0915 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 4.67 | CX LogP: 3.55 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.08 |
References
| 1. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
Source
Source(1):