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ID: ALA5190397
Max Phase: Preclinical
Molecular Formula: C21H19F6NO3
Molecular Weight: 447.38
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C21H19F6NO3/c1-12(2)28-18(30)14(11-31-19(28)5-3-17(29)4-6-19)7-13-8-15(20(22,23)24)10-16(9-13)21(25,26)27/h3-6,8-10,12,14H,7,11H2,1-2H3
Standard InChI Key: QXOSRUUNCVVKGD-UHFFFAOYSA-N
Associated Targets(Human)
N-lysine methyltransferase SMYD2 395 Activities
Ca-Ski 420 Activities
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MDA-MB-231 73002 Activities
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HEK293 82097 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 447.38 | Molecular Weight (Monoisotopic): 447.1269 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: 0.07 |
References
| 1. 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):