ID: ALA4858479
Chembl Id: CHEMBL4858479
PubChem CID: 164614220
Max Phase: Preclinical
Molecular Formula: C18H24N4O6
Molecular Weight: 392.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)c1c(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=O)c1=O
Standard InChI: InChI=1S/C18H24N4O6/c1-4-21(5-2)14-13(15(24)16(14)25)19-7-11-10(23)6-12(28-11)22-8-9(3)17(26)20-18(22)27/h8,10-12,19,23H,4-7H2,1-3H3,(H,20,26,27)/t10-,11+,12+/m0/s1
Standard InChI Key: PWWVHNCIAYAJPL-QJPTWQEYSA-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: 392.41 | Molecular Weight (Monoisotopic): 392.1696 | AlogP: -0.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: -0.15 | CX LogD: -0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: 0.17 |
| 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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