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ID: ALA576088
Max Phase: Preclinical
Molecular Formula: C17H20N2O2S
Molecular Weight: 316.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)S/C(=C\C/C=C/c2ccccc2)C1=O
Standard InChI: InChI=1S/C17H20N2O2S/c1-18(2)12-13-19-16(20)15(22-17(19)21)11-7-6-10-14-8-4-3-5-9-14/h3-6,8-11H,7,12-13H2,1-2H3/b10-6+,15-11-
Standard InChI Key: KEWFTRCRWUODIK-RCTBWUFCSA-N
Associated Targets(Human)
Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
Ribosomal protein S6 kinase alpha 1 2796 Activities
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ETS domain protein Elk-1 6 Activities
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MAP kinase p38 1586 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: 316.43 | Molecular Weight (Monoisotopic): 316.1245 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.62 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 3.06 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.88 |
References
| 1. Li Q, Al-Ayoubi A, Guo T, Zheng H, Sarkar A, Nguyen T, Eblen ST, Grant S, Kellogg GE, Zhang S.. (2009) Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors., 19 (21): [PMID:19796943] [10.1016/j.bmcl.2009.09.057] |
Source
Source(1):