| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349186
Max Phase: Preclinical
Molecular Formula: C15H17Cl2NO2
Molecular Weight: 314.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccc(Cl)cc1Cl)C2
Standard InChI: InChI=1S/C15H17Cl2NO2/c1-18-10-3-4-11(18)8-12(7-10)20-15(19)13-5-2-9(16)6-14(13)17/h2,5-6,10-12H,3-4,7-8H2,1H3/t10-,11+,12-
Standard InChI Key: DOEWFFMHBXNGPS-ZSBIGDGJSA-N
Associated Targets(non-human)
Bombyx mori 577 Activities
Molecule Features
| 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 |
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: 314.21 | Molecular Weight (Monoisotopic): 313.0636 | AlogP: 3.78 | #Rotatable Bonds: 2 |
| 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: 9.32 | CX LogP: 3.74 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.78 | 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):