ID: ALA4866870
Chembl Id: CHEMBL4866870
PubChem CID: 164623769
Max Phase: Preclinical
Molecular Formula: C14H14N3NaO7
Molecular Weight: 337.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c([O-])c(=O)c3=O)O2)c(=O)[nH]c1=O.[Na+]
Standard InChI: InChI=1S/C14H15N3O7.Na/c1-5-4-17(14(23)16-13(5)22)8-2-6(18)7(24-8)3-15-9-10(19)12(21)11(9)20;/h4,6-8,15,18-19H,2-3H2,1H3,(H,16,22,23);/q;+1/p-1/t6-,7+,8+;/m0./s1
Standard InChI Key: BAQASTLXLPVDOS-HNPMAXIBSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 337.29 | Molecular Weight (Monoisotopic): 337.0910 | AlogP: -2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 150.72 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.63 | CX Basic pKa: ┄ | CX LogP: -1.04 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: 0.55 |
| 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] |
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