| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473154
Max Phase: Preclinical
Molecular Formula: C23H20N2O7
Molecular Weight: 436.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C23H20N2O7/c26-17-7-13-5-6-24-10-14-8-18-19(31-11-30-18)9-16(14)20(21(13)24)22(17)32-23(27)12-1-3-15(4-2-12)25(28)29/h1-4,7-9,17,20-22,26H,5-6,10-11H2/t17-,20-,21+,22+/m0/s1
Standard InChI Key: MALJMCIIEURZLS-GUGJDKNPSA-N
Associated Targets(non-human)
Trichomonas vaginalis 2376 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 436.42 | Molecular Weight (Monoisotopic): 436.1271 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 111.37 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 7.91 | CX LogP: 2.60 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: 1.24 |
References
| 1. Nair JJ, van Staden J.. (2019) Antiprotozoal alkaloid principles of the plant family Amaryllidaceae., 29 (20): [PMID:31515186] [10.1016/j.bmcl.2019.126642] |
Source
Source(1):