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ID: ALA1581437
Max Phase: Preclinical
Molecular Formula: C24H18N2O6
Molecular Weight: 430.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1
Standard InChI: InChI=1S/C24H18N2O6/c1-13-11-19(25-32-13)26-21(15-8-4-6-10-17(15)30-2)20(23(28)24(26)29)22(27)18-12-14-7-3-5-9-16(14)31-18/h3-12,21,28H,1-2H3
Standard InChI Key: WTKAJEKSYCDIFE-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Photoreceptor-specific nuclear receptor 502 Activities
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Relaxin receptor 1 6345 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Plasmodium falciparum 966862 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: 430.42 | Molecular Weight (Monoisotopic): 430.1165 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):