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ID: ALA1547272
Max Phase: Preclinical
Molecular Formula: C24H22N2O7
Molecular Weight: 450.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1
Standard InChI: InChI=1S/C24H22N2O7/c1-13-10-19(25-33-13)26-21(14-6-5-7-16(11-14)30-2)20(23(28)24(26)29)22(27)15-8-9-17(31-3)18(12-15)32-4/h5-12,21,28H,1-4H3
Standard InChI Key: JYIWNDMUBCCHHD-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 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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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Formyl peptide receptor 1 1372 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Beta-lactamase AmpC 62480 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: 450.45 | Molecular Weight (Monoisotopic): 450.1427 | AlogP: 3.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):