ID: ALA3775639
Chembl Id: CHEMBL3775639
PubChem CID: 127032349
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1OCCOCCN1CCC(O)CC1
Standard InChI: InChI=1S/C17H27NO3/c1-14-4-3-5-15(2)17(14)21-13-12-20-11-10-18-8-6-16(19)7-9-18/h3-5,16,19H,6-13H2,1-2H3
Standard InChI Key: LHRDSSOBKPIBNT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 2.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.40 | CX LogP: 2.13 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.91 |
| 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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