| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5191647
Max Phase: Preclinical
Molecular Formula: C24H21N3O3
Molecular Weight: 399.45
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(C/C=N/n2c3ccccc3c3ccccc32)COC12C=CC(=O)C=C2
Standard InChI: InChI=1S/C24H21N3O3/c1-26-23(29)17(16-30-24(26)13-10-18(28)11-14-24)12-15-25-27-21-8-4-2-6-19(21)20-7-3-5-9-22(20)27/h2-11,13-15,17H,12,16H2,1H3/b25-15+
Standard InChI Key: UINTVEZGASXCJW-MFKUBSTISA-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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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: 399.45 | Molecular Weight (Monoisotopic): 399.1583 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.25 | CX LogP: 3.12 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: 0.28 |
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):