| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4438381
Max Phase: Preclinical
Molecular Formula: C23H29N7O14P2
Molecular Weight: 689.47
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](n4cnc5c4ncn4ccnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)CC=C1
Standard InChI: InChI=1S/C23H29N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-3,5-6,9-10,12-13,15-18,22-23,31-34H,4,7-8H2,(H2,24,35)(H,36,37)(H,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
Standard InChI Key: AONQTIIZGLZMCY-BSLNIGMPSA-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: 689.47 | Molecular Weight (Monoisotopic): 689.1248 | AlogP: -2.36 | #Rotatable Bonds: 11 |
| Polar Surface Area: 296.01 | Molecular Species: ACID | HBA: 18 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 4.66 | CX LogP: -6.39 | CX LogD: -9.05 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: 0.66 |
References
| 1. (2018) INHIBITORS OF SARM1 NADase ACTIVITY AND USES THEREOF, |
Source
Source(1):