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ID: ALA3212145
Max Phase: Preclinical
Molecular Formula: C15H13N7O2
Molecular Weight: 323.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnnn1-c1ccccc1
Standard InChI: InChI=1S/C15H13N7O2/c1-11-7-8-14(22(23)24)9-12(11)10-16-17-15-18-19-20-21(15)13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18,20)/b16-10+
Standard InChI Key: ZCIQYRVTDJYDPA-MHWRWJLKSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
HepG2 196354 Activities
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Ataxin-2 54410 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 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: 323.32 | Molecular Weight (Monoisotopic): 323.1131 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.02 | CX Basic pKa: 5.54 | CX LogP: 3.98 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):