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ID: ALA4476753
Max Phase: Preclinical
Molecular Formula: C24H17F6NO3
Molecular Weight: 481.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=CC2(C=C1)OCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N2c1ccccc1
Standard InChI: InChI=1S/C24H17F6NO3/c25-23(26,27)17-11-15(12-18(13-17)24(28,29)30)10-16-14-34-22(8-6-20(32)7-9-22)31(21(16)33)19-4-2-1-3-5-19/h1-9,11-13,16H,10,14H2
Standard InChI Key: AUSBKQWPVKTBHB-UHFFFAOYSA-N
Associated Targets(Human)
MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
CDK2 Tchem CDK2/Cyclin O (24 Activities)
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DAPK1 Tchem Death-associated protein kinase 1 (1664 Activities)
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PRKCA Tchem Protein kinase C alpha (5923 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
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STK24 Tchem Serine/threonine-protein kinase 24 (980 Activities)
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TLK1 Tchem Serine/threonine-protein kinase tousled-like 1 (422 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
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DSTYK Tchem Dual serine/threonine and tyrosine protein kinase (235 Activities)
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CCNE1 Tchem CDK3/Cyclin E (905 Activities)
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PKN2 Tchem Protein kinase N2 (1991 Activities)
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HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
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STK25 Tchem Serine/threonine-protein kinase 25 (577 Activities)
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NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)
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PRKCB Tchem Protein kinase C beta (4071 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 Activities)
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SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
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Ca-Ski (420 Activities)
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MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
BV-2 (3710 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 481.39 | Molecular Weight (Monoisotopic): 481.1113 | AlogP: 5.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.08 |
References
| 1. Venkanna A, Cho KH, Dhorma LP, Kumar DN, Hah JM, Park HG, Kim SY, Kim MH.. (2019) Chemistry-oriented synthesis (ChOS) and target deconvolution on neuroprotective effect of a novel scaffold, oxaza spiroquinone., 163 [PMID:30530196] [10.1016/j.ejmech.2018.11.037] |
| 2. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH.. (2022) Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space., 227 [PMID:34656041] [10.1016/j.ejmech.2021.113880] |
Source
Source(1):