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ID: ALA3199525
Max Phase: Preclinical
Molecular Formula: C23H22N6O5
Molecular Weight: 462.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=N\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
Standard InChI: InChI=1S/C23H22N6O5/c1-4-34-17-12-10-15(11-13-17)28-21(31)19(20(30)24-23(28)33)26-25-18-14(2)27(3)29(22(18)32)16-8-6-5-7-9-16/h5-13,25H,4H2,1-3H3,(H,24,30,33)/b26-19+
Standard InChI Key: QGOROCNAPGLUCE-LGUFXXKBSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 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
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Mechanisms of Action
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Properties
| Molecular Weight: 462.47 | Molecular Weight (Monoisotopic): 462.1652 | AlogP: 1.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.03 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.19 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):