| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435869
Max Phase: Preclinical
Molecular Formula: C21H28N6O15P2
Molecular Weight: 666.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
Standard InChI: InChI=1S/C21H28N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-2,4,7-8,10-11,13-16,20-21,28-31H,3,5-6H2,(H2,22,32)(H,34,35)(H,36,37)(H,23,24,33)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Standard InChI Key: IWNCQVVBTDSIGV-NNYOXOHSSA-N
Associated Targets(Human)
NAD(+) hydrolase SARM1 87 Activities
Molecule Features
| Natural Product: Yes | 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: 666.43 | Molecular Weight (Monoisotopic): 666.1088 | AlogP: -3.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 311.57 | Molecular Species: ACID | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 0.56 | CX LogP: -4.62 | CX LogD: -9.19 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 0.84 |
References
| 1. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
Source
Source(1):