ID: ALA244355
Chembl Id: CHEMBL244355
PubChem CID: 44427638
Max Phase: Preclinical
Molecular Formula: C18H31N3O6
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)/[N+]([O-])=C/C1=CCC(C(=O)NCC(O)NC(CO)(CO)CO)C=C1
Standard InChI: InChI=1S/C18H31N3O6/c1-17(2,3)21(27)9-13-4-6-14(7-5-13)16(26)19-8-15(25)20-18(10-22,11-23)12-24/h4-6,9,14-15,20,22-25H,7-8,10-12H2,1-3H3,(H,19,26)/b21-9-
Standard InChI Key: QIMPYFNVTVKJHQ-NKVSQWTQSA-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: Small molecule | 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: 385.46 | Molecular Weight (Monoisotopic): 385.2213 | AlogP: -1.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.12 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.48 | CX Basic pKa: 7.11 | CX LogP: -5.14 | CX LogD: -3.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.09 | Np Likeness Score: 0.42 |
| 1. Durand G, Poeggeler B, Böker J, Raynal S, Polidori A, Pappolla MA, Hardeland R, Pucci B.. (2007) Fine-tuning the amphiphilicity: a crucial parameter in the design of potent alpha-phenyl-N-tert-butylnitrone analogues., 50 (17): [PMID:17649989] [10.1021/jm0706968] |
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