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ID: ALA1611294
Max Phase: Preclinical
Molecular Formula: C21H19FN2O5
Molecular Weight: 398.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)ccc1O
Standard InChI: InChI=1S/C21H19FN2O5/c1-2-29-18-12-14(5-8-17(18)25)11-16-19(26)23-21(28)24(20(16)27)10-9-13-3-6-15(22)7-4-13/h3-8,11-12,25H,2,9-10H2,1H3,(H,23,26,28)/b16-11+
Standard InChI Key: SFQOBGJTPXPJNS-LFIBNONCSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Zinc finger protein mex-5 1676 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nonstructural protein 1 33327 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 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: 398.39 | Molecular Weight (Monoisotopic): 398.1278 | AlogP: 2.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.23 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):