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ID: ALA1589020
Max Phase: Preclinical
Molecular Formula: C23H23N3O5S2
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C23H23N3O5S2/c1-31-23-14-7-6-13-20(23)22-16-21(17-9-8-10-18(15-17)25-32(2,27)28)24-26(22)33(29,30)19-11-4-3-5-12-19/h3-15,22,25H,16H2,1-2H3
Standard InChI Key: DFAXAMOBJKXAFS-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 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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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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skn-1 Protein skinhead-1 (1832 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: 485.59 | Molecular Weight (Monoisotopic): 485.1079 | AlogP: 3.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):