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ID: ALA1863914
Max Phase: Preclinical
Molecular Formula: C13H12N4O2
Molecular Weight: 256.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(N=Cc1ccc([N+](=O)[O-])cc1)c1ccccn1
Standard InChI: InChI=1S/C13H12N4O2/c1-16(13-4-2-3-9-14-13)15-10-11-5-7-12(8-6-11)17(18)19/h2-10H,1H3
Standard InChI Key: NHWTWEYSQOWHTN-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Werner syndrome ATP-dependent helicase 8824 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
mRNA interferase MazF 968 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: 256.27 | Molecular Weight (Monoisotopic): 256.0960 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):