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ID: ALA1322297
Max Phase: Preclinical
Molecular Formula: C23H21N3O5
Molecular Weight: 419.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
Standard InChI: InChI=1S/C23H21N3O5/c1-16-6-8-18(9-7-16)31-13-11-25-10-2-4-17(25)14-20-21(27)24-23(29)26(22(20)28)15-19-5-3-12-30-19/h2-10,12,14H,11,13,15H2,1H3,(H,24,27,29)/b20-14-
Standard InChI Key: MBFWLLMQLRTWSM-ZHZULCJRSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Transcriptional regulator ERG 5589 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Likely tRNA 2'-phosphotransferase 19 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Guanyl-specific ribonuclease T1 24 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 419.44 | Molecular Weight (Monoisotopic): 419.1481 | AlogP: 3.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.07 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):