| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871521
Max Phase: Preclinical
Molecular Formula: C16H19N3O7
Molecular Weight: 365.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1c(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)c1=O
Standard InChI: InChI=1S/C16H19N3O7/c1-3-25-14-11(12(21)13(14)22)17-5-9-8(20)4-10(26-9)19-6-7(2)15(23)18-16(19)24/h6,8-10,17,20H,3-5H2,1-2H3,(H,18,23,24)/t8-,9+,10+/m0/s1
Standard InChI Key: YVPZEFYACWRCKA-IVZWLZJFSA-N
Associated Targets(Human)
DNA cross-link repair 1A protein 19 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: 365.34 | Molecular Weight (Monoisotopic): 365.1223 | AlogP: -1.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.72 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -0.57 | CX LogD: -0.57 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 0.30 |
References
| 1. Berney M, Doherty W, Jauslin WT, T Manoj M, Dürr EM, McGouran JF.. (2021) Synthesis and evaluation of squaramide and thiosquaramide inhibitors of the DNA repair enzyme SNM1A., 46 [PMID:34482229] [10.1016/j.bmc.2021.116369] |
Source
Source(1):