ID: ALA3775332
Chembl Id: CHEMBL3775332
PubChem CID: 117860058
Max Phase: Preclinical
Molecular Formula: C16H27NO3
Molecular Weight: 281.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H](CO)NCCOCCOc1c(C)cccc1C
Standard InChI: InChI=1S/C16H27NO3/c1-4-15(12-18)17-8-9-19-10-11-20-16-13(2)6-5-7-14(16)3/h5-7,15,17-18H,4,8-12H2,1-3H3/t15-/m0/s1
Standard InChI Key: GZIAVPQVRKJYTK-HNNXBMFYSA-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: 2.06 | #Rotatable Bonds: 10 |
| 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: 9.41 | CX LogP: 2.68 | CX LogD: 0.69 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -0.66 |
| 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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