| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3774397
Max Phase: Preclinical
Molecular Formula: C13H21NO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCCN[C@H](C)CO)c(C)c1
Standard InChI: InChI=1S/C13H21NO2/c1-10-4-5-13(11(2)8-10)16-7-6-14-12(3)9-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3/t12-/m1/s1
Standard InChI Key: OBZWTZGVEZUHGO-GFCCVEGCSA-N
Associated Targets(non-human)
Vibrio harveyi 399 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: 223.32 | Molecular Weight (Monoisotopic): 223.1572 | AlogP: 1.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 2.20 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -0.84 |
References
| 1. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H.. (2016) Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents., 24 (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006] |
Source
Source(1):