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ID: ALA2007189
Max Phase: Preclinical
Molecular Formula: C15H17N3O5
Molecular Weight: 319.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1
Standard InChI: InChI=1S/C15H17N3O5/c1-19-11-6-5-10(9-16-22-4)7-12(11)23-15-17-13(20-2)8-14(18-15)21-3/h5-9H,1-4H3/b16-9+
Standard InChI Key: APSWQFIHPVYIID-CXUHLZMHSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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: 319.32 | Molecular Weight (Monoisotopic): 319.1168 | AlogP: 2.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.02 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):