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ID: ALA2079269
Max Phase: Preclinical
Molecular Formula: C19H17NO3
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)CNC/C1=C\c1ccc(O)cc1
Standard InChI: InChI=1S/C19H17NO3/c21-17-5-1-13(2-6-17)9-15-11-20-12-16(19(15)23)10-14-3-7-18(22)8-4-14/h1-10,20-22H,11-12H2/b15-9+,16-10+
Standard InChI Key: DFVFPJDIMAIJDP-KAVGSWPWSA-N
Associated Targets(non-human)
L1210 27553 Activities
B16 5829 Activities
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RAW264.7 28094 Activities
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MAP kinase p38 226 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: 307.35 | Molecular Weight (Monoisotopic): 307.1208 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 6.46 | CX LogP: 3.29 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.21 |
References
| 1. Gregory M, Dandavati A, Lee M, Tzou S, Savagian M, Brien KA, Satam V, Patil P, Lee M. (2013) Synthesis, cytotoxicity, and structureactivity insight of NH- and N-methyl-3,5-bis-(arylidenyl)-4-piperidones, 22 (11): [10.1007/s00044-013-0557-9] |
| 2. Wu J, Zhang Y, Cai Y, Wang J, Weng B, Tang Q, Chen X, Pan Z, Liang G, Yang S.. (2013) Discovery and evaluation of piperid-4-one-containing mono-carbonyl analogs of curcumin as anti-inflammatory agents., 21 (11): [PMID:23611769] [10.1016/j.bmc.2013.03.057] |
| 3. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):