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ID: ALA1897003
Max Phase: Preclinical
Molecular Formula: C13H16N2O6
Molecular Weight: 296.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)CC1
Standard InChI: InChI=1S/C13H16N2O6/c1-9-4-6-14(7-5-9)11(16)8-20-13(17)10-2-3-12(21-10)15(18)19/h2-3,9H,4-8H2,1H3
Standard InChI Key: QHDVTCHTZBSLBM-UHFFFAOYSA-N
Associated Targets(Human)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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Associated Targets(non-human)
Txnrd1 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: 296.28 | Molecular Weight (Monoisotopic): 296.1008 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -1.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):