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ID: ALA1487576
Max Phase: Preclinical
Molecular Formula: C16H20N4O3
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)11-15(21)17-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21)
Standard InChI Key: RDUPFRRDUSZSTB-UHFFFAOYSA-N
Associated Targets(Human)
Importin subunit beta-1/Snurportin-1 25097 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
ATP-dependent molecular chaperone HSP82 2186 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 316.36 | Molecular Weight (Monoisotopic): 316.1535 | AlogP: 2.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.80 | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):