| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877464
Max Phase: Preclinical
Molecular Formula: C20H20N4O7
Molecular Weight: 428.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c(Nc4ccccc4O)c(=O)c3=O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C20H20N4O7/c1-9-8-24(20(30)23-19(9)29)14-6-12(26)13(31-14)7-21-15-16(18(28)17(15)27)22-10-4-2-3-5-11(10)25/h2-5,8,12-14,21-22,25-26H,6-7H2,1H3,(H,23,29,30)/t12-,13+,14+/m0/s1
Standard InChI Key: QIXPICDANFCLGC-BFHYXJOUSA-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: 428.40 | Molecular Weight (Monoisotopic): 428.1332 | AlogP: -0.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.75 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.26 | CX Basic pKa: | CX LogP: 0.09 | CX LogD: 0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: 0.22 |
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):