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ID: ALA4086693
Max Phase: Preclinical
Molecular Formula: C21H33NO3
Molecular Weight: 347.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-21(25)15-13-18-12-14-19(23)20(24)17-18/h12-15,17,23-24H,2-11,16H2,1H3,(H,22,25)/b15-13+
Standard InChI Key: FLTBKOXKCMUTMG-FYWRMAATSA-N
Associated Targets(non-human)
PC-12 7051 Activities
Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities
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RAC-alpha serine/threonine-protein kinase 25 Activities
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Nerve growth factor receptor Trk-A 41 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 347.50 | Molecular Weight (Monoisotopic): 347.2460 | AlogP: 5.15 | #Rotatable Bonds: 13 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 5.82 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: 0.35 |
References
| 1. Moosavi F, Hosseini R, Rajaian H, Silva T, Magalhães E Silva D, Saso L, Edraki N, Miri R, Borges F, Firuzi O.. (2017) Derivatives of caffeic acid, a natural antioxidant, as the basis for the discovery of novel nonpeptidic neurotrophic agents., 25 (12): [PMID:28495385] [10.1016/j.bmc.2017.04.026] |
Source
Source(1):