| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850422
Max Phase: Preclinical
Molecular Formula: C15H18N4O7
Molecular Weight: 366.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](Nc3c(N(C)O)c(=O)c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C15H18N4O7/c1-6-4-19(15(24)17-14(6)23)9-3-7(8(5-20)26-9)16-10-11(18(2)25)13(22)12(10)21/h4,7-9,16,20,25H,3,5H2,1-2H3,(H,17,23,24)/t7-,8+,9+/m0/s1
Standard InChI Key: CATISAMDEUGNJW-DJLDLDEBSA-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: 366.33 | Molecular Weight (Monoisotopic): 366.1175 | AlogP: -1.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.96 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: -1.63 | CX LogD: -1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 0.34 |
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):