ID: ALA3775530
Chembl Id: CHEMBL3775530
PubChem CID: 117859499
Max Phase: Preclinical
Molecular Formula: C16H27NO3
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(OCCOCCNC(C)CO)c(C)c1
Standard InChI: InChI=1S/C16H27NO3/c1-12-9-13(2)16(14(3)10-12)20-8-7-19-6-5-17-15(4)11-18/h9-10,15,17-18H,5-8,11H2,1-4H3
Standard InChI Key: GVIAOBSOHZPLTF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 281.40 | Molecular Weight (Monoisotopic): 281.1991 | AlogP: 1.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 2.67 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.73 |
| 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] |
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