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ID: ALA4102174
Max Phase: Preclinical
Molecular Formula: C13H17NO3
Molecular Weight: 235.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)/C=C/c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C13H17NO3/c1-2-3-8-14-13(17)7-5-10-4-6-11(15)12(16)9-10/h4-7,9,15-16H,2-3,8H2,1H3,(H,14,17)/b7-5+
Standard InChI Key: HWCLPNBZZHKVDI-FNORWQNLSA-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: 235.28 | Molecular Weight (Monoisotopic): 235.1208 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.42 | Np Likeness Score: 0.34 |
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):