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ID: ALA2228883
Max Phase: Preclinical
Molecular Formula: C15H20ClN3
Molecular Weight: 277.80
Molecule Type: Small molecule
Associated Items:
ID: ALA2228883
Max Phase: Preclinical
Molecular Formula: C15H20ClN3
Molecular Weight: 277.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C15H20ClN3/c1-2-3-4-13(9-10-19-12-17-11-18-19)14-5-7-15(16)8-6-14/h5-8,11-13H,2-4,9-10H2,1H3/t13-/m0/s1
Standard InChI Key: JDGGMLSXMSDAMT-ZDUSSCGKSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 277.80 | Molecular Weight (Monoisotopic): 277.1346 | AlogP: 4.30 | #Rotatable Bonds: 7 |
Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.07 | CX LogP: 4.40 | CX LogD: 4.40 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.02 |
1. Cao X, Li F, Hu M, Lu W, Yu GA, Liu SH.. (2008) Chiral gamma-aryl-1H-1,2,4-triazole derivatives as highly potential antifungal agents: Design, synthesis, structure, and in vitro fungicidal activities., 56 (23): [PMID:18998696] [10.1021/jf8026843] |
2. Cao X, Hu M, Zhang J, Li F, Yang Y, Liu D, Liu SH.. (2009) Determination of stereoselective interaction between enantiomers of chiral gamma-aryl-1H-1,2,4-triazole derivatives and Penicillium digitatum., 57 (15): [PMID:19572650] [10.1021/jf901554x] |
3. Cao X, Wang W, Wang S, Bao L.. (2017) Asymmetric synthesis of novel triazole derivatives and their in vitro antiviral activity and mechanism of action., 139 [PMID:28858766] [10.1016/j.ejmech.2017.08.057] |
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