ID: ALA5277815
Chembl Id: CHEMBL5277815
Max Phase: Preclinical
Molecular Formula: C15H21N3O15
Molecular Weight: 483.34
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](O)[C@@H]1O
Standard InChI: InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1
Standard InChI Key: CNURKUNYCXCBEK-WMNSZERYSA-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: 483.34 | Molecular Weight (Monoisotopic): 483.0973 | AlogP: -2.57 | #Rotatable Bonds: 13 |
| Polar Surface Area: 258.01 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 18 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.19 | CX Basic pKa: ┄ | CX LogP: -1.71 | CX LogD: -1.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.12 | Np Likeness Score: 1.21 |
| 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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