| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459447
Max Phase: Preclinical
Molecular Formula: C16H17N4NaO3S
Molecular Weight: 346.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cnc2[n-]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1.[Na+]
Standard InChI: InChI=1S/C16H17N4O3S.Na/c1-9-6-17-13(10(2)14(9)23-4)8-24(21)16-19-12-5-11(22-3)7-18-15(12)20-16;/h5-7H,8H2,1-4H3;/q-1;+1
Standard InChI Key: IBOJKKLWGJDCIM-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: 346.41 | Molecular Weight (Monoisotopic): 346.1100 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 4.77 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -0.64 |
References
| 1. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
Source
Source(1):