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ID: ALA453375
Max Phase: Preclinical
Molecular Formula: C19H24O5
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCC(=O)[C@@H](C)CC/C=C/c2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C19H24O5/c1-12-6-3-4-8-14-10-15(20)11-17(22)18(14)19(23)24-13(2)7-5-9-16(12)21/h4,8,10-13,20,22H,3,5-7,9H2,1-2H3/b8-4+/t12-,13-/m0/s1
Standard InChI Key: UUJWDQDIRVJCGT-KMEVASEGSA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
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PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)
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GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)
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MAPK6 Tchem Mitogen-activated protein kinase 6 (562 Activities)
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MAPK11 Tchem MAP kinase p38 beta (2785 Activities)
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FES Tclin Tyrosine-protein kinase FES (2339 Activities)
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MAP3K5 Tchem Mitogen-activated protein kinase kinase kinase 5 (1965 Activities)
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STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)
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SLK Tchem Serine/threonine-protein kinase 2 (1640 Activities)
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STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)
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MAP2K6 Tchem Dual specificity mitogen-activated protein kinase kinase 6 (1284 Activities)
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CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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PAK6 Tchem Serine/threonine-protein kinase PAK6 (1915 Activities)
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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
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CBR1 Tchem Carbonyl reductase [NADPH] 1 (138 Activities)
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CBR3 Tbio Carbonyl reductase [NADPH] 3 (42 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: 332.40 | Molecular Weight (Monoisotopic): 332.1624 | AlogP: 3.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: 1.91 |
References
| 1. Zimmermann TJ, Niesen FH, Pilka ES, Knapp S, Oppermann U, Maier ME.. (2009) Discovery of a potent and selective inhibitor for human carbonyl reductase 1 from propionate scanning applied to the macrolide zearalenone., 17 (2): [PMID:19097799] [10.1016/j.bmc.2008.11.076] |
Source
Source(1):