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ID: ALA1486010
Max Phase: Preclinical
Molecular Formula: C24H18N2O6
Molecular Weight: 430.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccnc3)oc12
Standard InChI: InChI=1S/C24H18N2O6/c1-30-17-8-2-5-14-11-18(32-23(14)17)21(27)19-20(15-6-3-9-25-12-15)26(24(29)22(19)28)13-16-7-4-10-31-16/h2-12,20,28H,13H2,1H3
Standard InChI Key: QDRADAWVHBJQHB-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 (749 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 (749 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 (749 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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FPR1 Tchem Formyl peptide receptor 1 (1372 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Txnrd1 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: 430.42 | Molecular Weight (Monoisotopic): 430.1165 | AlogP: 4.21 | #Rotatable Bonds: 6 |
| 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: 9.12 | CX Basic pKa: 4.75 | CX LogP: 1.74 | CX LogD: 1.73 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):