ID: ALA4860255
Chembl Id: CHEMBL4860255
PubChem CID: 164617660
Max Phase: Preclinical
Molecular Formula: C16H20N4O7
Molecular Weight: 380.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3c(NCCO)c(=O)c3=O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H20N4O7/c1-7-6-20(16(26)19-15(7)25)10-4-8(22)9(27-10)5-18-12-11(17-2-3-21)13(23)14(12)24/h6,8-10,17-18,21-22H,2-5H2,1H3,(H,19,25,26)/t8-,9+,10+/m0/s1
Standard InChI Key: VMWCGNZILCNXQT-IVZWLZJFSA-N
| 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: 380.36 | Molecular Weight (Monoisotopic): 380.1332 | AlogP: -2.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.75 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: -1.94 | CX LogD: -1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: 0.40 |
| 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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