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ID: ALA2229712
Max Phase: Preclinical
Molecular Formula: C16H23N3O
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](CCn1cncn1)c1ccc(OC)cc1
Standard InChI: InChI=1S/C16H23N3O/c1-3-4-5-14(10-11-19-13-17-12-18-19)15-6-8-16(20-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m0/s1
Standard InChI Key: UCIULKFVCITFNF-AWEZNQCLSA-N
Associated Targets(Human)
RD 1212 Activities
HEp-2 3859 Activities
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Associated Targets(non-human)
Cytochrome P450 14alpha-demethylase 59 Activities
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Penicillium digitatum 260 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1841 | AlogP: 3.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.07 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.71 |
References
| 1. 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] |
| 2. 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] |
Source
Source(1):