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ID: ALA3213783
Max Phase: Preclinical
Molecular Formula: C14H18N6O2
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc(Oc2ccc(/C=N/O)cc2)nc(N(C)C)n1
Standard InChI: InChI=1S/C14H18N6O2/c1-19(2)12-16-13(20(3)4)18-14(17-12)22-11-7-5-10(6-8-11)9-15-21/h5-9,21H,1-4H3/b15-9+
Standard InChI Key: DZKNNBBQRNHXPY-OQLLNIDSSA-N
Associated Targets(Human)
MAP kinase ERK2 25055 Activities
FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 302.34 | Molecular Weight (Monoisotopic): 302.1491 | AlogP: 1.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.97 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.49 | CX Basic pKa: 4.96 | CX LogP: 3.15 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):