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ID: ALA454394
Max Phase: Preclinical
Molecular Formula: C21H30O5
Molecular Weight: 362.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](C)CC/C=C/2
Standard InChI: InChI=1S/C21H30O5/c1-14-8-5-6-10-16-12-17(24-3)13-19(25-4)20(16)21(23)26-15(2)9-7-11-18(14)22/h6,10,12-15,18,22H,5,7-9,11H2,1-4H3/b10-6+/t14-,15-,18+/m0/s1
Standard InChI Key: NDOUUJAOZBANGT-IAMJVPPYSA-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: 362.47 | Molecular Weight (Monoisotopic): 362.2093 | AlogP: 4.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 1.57 |
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):