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ID: ALA3213610
Max Phase: Preclinical
Molecular Formula: C12H14N2O
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\O)c1c(C)c2ccccc2n1C
Standard InChI: InChI=1S/C12H14N2O/c1-8-10-6-4-5-7-11(10)14(3)12(8)9(2)13-15/h4-7,15H,1-3H3/b13-9+
Standard InChI Key: RVJWJNCNOGIBSO-UKTHLTGXSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Beta-lactamase AmpC 62480 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: 202.26 | Molecular Weight (Monoisotopic): 202.1106 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 2.83 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.43 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):