| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349189
Max Phase: Preclinical
Molecular Formula: C22H25NO2
Molecular Weight: 335.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C2
Standard InChI: InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20-
Standard InChI Key: IUTYUDPWXQZWTH-ACDBMABISA-N
Associated Targets(non-human)
Bombyx mori 577 Activities
Molecule Features
| Natural Product: Yes | 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 |
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: 335.45 | Molecular Weight (Monoisotopic): 335.1885 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 3.99 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 0.21 |
References
| 1. Toyomura N, Kuwano E.. (1998) Effect of tropine derivatives, antimuscarinic agents, on the growth of Bombyx mori larvae., 62 (10): [PMID:9836442] [10.1271/bbb.62.2046] |
Source
Source(1):