| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4847852
Max Phase: Preclinical
Molecular Formula: C14H16N4O8
Molecular Weight: 368.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(O)c1c(N[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(=O)c1=O
Standard InChI: InChI=1S/C14H16N4O8/c1-17(25)9-8(10(21)12(9)23)16-7-5(4-19)26-13(11(7)22)18-3-2-6(20)15-14(18)24/h2-3,5,7,11,13,16,19,22,25H,4H2,1H3,(H,15,20,24)/t5-,7-,11-,13-/m1/s1
Standard InChI Key: DAFQJQGYLXBQHZ-CNFBAGBTSA-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: 368.30 | Molecular Weight (Monoisotopic): 368.0968 | AlogP: -3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 174.19 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -2.92 | CX LogD: -2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: 0.73 |
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):