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ID: ALA2007135
Max Phase: Preclinical
Molecular Formula: C15H14N2O3S
Molecular Weight: 302.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)s1
Standard InChI: InChI=1S/C15H14N2O3S/c1-10-6-7-11(21-10)8-16-17-15(18)14-9-19-12-4-2-3-5-13(12)20-14/h2-8,14H,9H2,1H3,(H,17,18)/b16-8+
Standard InChI Key: WNPTTZXLEFVQQH-LZYBPNLTSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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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Luciferin 4-monooxygenase (66902 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: 302.36 | Molecular Weight (Monoisotopic): 302.0725 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.34 | CX Basic pKa: 0.57 | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):