ID: ALA5272199
Chembl Id: CHEMBL5272199
Max Phase: Preclinical
Molecular Formula: C18H24N4O18
Molecular Weight: 584.40
Associated Items:
Canonical SMILES: O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@@H]1O
Standard InChI: InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(27)16(38-12(24)2-6-20(30)31)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15-,16+,17-,18+/m1/s1
Standard InChI Key: XXCNIZQIQGOERO-XJWTZCLFSA-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: | 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: 584.40 | Molecular Weight (Monoisotopic): 584.1086 | AlogP: -2.35 | #Rotatable Bonds: 17 |
| Polar Surface Area: 307.22 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 22 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.07 | CX Basic pKa: ┄ | CX LogP: -1.30 | CX LogD: -1.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.08 | Np Likeness Score: 0.96 |
| 1. Mannochio-Russo H, Nunes WDG, Almeida RF, Albernaz LC, Espindola LS, Bolzani VS.. (2023) Old Meets New: Mass Spectrometry-Based Untargeted Metabolomics Reveals Unusual Larvicidal Nitropropanoyl Glycosides from the Leaves of Heteropterys umbellata., 86 (3): [PMID:36848642] [10.1021/acs.jnatprod.2c00788] |
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