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ID: ALA2251905
Max Phase: Preclinical
Molecular Formula: C23H21ClFN3OS
Molecular Weight: 441.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2sc(-c3nc(-c4c(F)cccc4Cl)nn3C)c(C)c2C)cc1
Standard InChI: InChI=1S/C23H21ClFN3OS/c1-5-29-16-11-9-15(10-12-16)20-13(2)14(3)21(30-20)23-26-22(27-28(23)4)19-17(24)7-6-8-18(19)25/h6-12H,5H2,1-4H3
Standard InChI Key: MNIBESFFNDKLME-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.96 | Molecular Weight (Monoisotopic): 441.1078 | AlogP: 6.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.34 |
References
| 1. Cudworth DP, Hegde VB, Yap MC, Guenthenspberger KA, Hamilton CT, Pechacek JT, Johnson PL, Bis SJ, Tisdell FE, Dripps JE, Bruce TJ, Dintenfass LP, Gifford JM, Karr LL, Kempe MK, McCormick DC, Schoonover JR.. (2007) Structure-activity relationship development of dihaloaryl triazole compounds as insecticides and acaricides. 1. Phenyl thiophen-2-yl triazoles., 55 (18): [PMID:17696361] [10.1021/jf071498s] |
