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ID: ALA1607708
Max Phase: Preclinical
Molecular Formula: C17H12O4
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccccc2)C(C(=O)c2ccccc2)=C1O
Standard InChI: InChI=1S/C17H12O4/c18-14(11-7-3-1-4-8-11)13-15(19)17(20)21-16(13)12-9-5-2-6-10-12/h1-10,16,19H
Standard InChI Key: IBLSDYDFLPXUPW-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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
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Mechanisms of Action
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Properties
| Molecular Weight: 280.28 | Molecular Weight (Monoisotopic): 280.0736 | AlogP: 2.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: 0.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):