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ID: ALA3214528
Max Phase: Preclinical
Molecular Formula: C17H20N4O2S
Molecular Weight: 344.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)Cc1csc(N2CCOCC2)n1)c1ccccc1
Standard InChI: InChI=1S/C17H20N4O2S/c1-13(14-5-3-2-4-6-14)19-20-16(22)11-15-12-24-17(18-15)21-7-9-23-10-8-21/h2-6,12H,7-11H2,1H3,(H,20,22)/b19-13+
Standard InChI Key: KAKRRQNDTIJKRA-CPNJWEJPSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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
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Mechanisms of Action
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Properties
| Molecular Weight: 344.44 | Molecular Weight (Monoisotopic): 344.1307 | AlogP: 2.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 2.60 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -2.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):