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ID: ALA3290269
Max Phase: Preclinical
Molecular Formula: C15H22BrN3O3
Molecular Weight: 372.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCBr)nn2)O1
Standard InChI: InChI=1S/C15H22BrN3O3/c1-11(2)6-8-21-15-4-3-13(20)14(22-15)10-19-9-12(5-7-16)17-18-19/h3-4,9,11,14-15H,5-8,10H2,1-2H3/t14-,15+/m1/s1
Standard InChI Key: FUNOKGCTXNLBSB-CABCVRRESA-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: 372.26 | Molecular Weight (Monoisotopic): 371.0845 | AlogP: 2.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.54 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.25 |
References
| 1. Sharma S, Saquib M, Verma S, Mishra NN, Shukla PK, Srivastava R, Prabhakar YS, Shaw AK.. (2014) Synthesis of 2,3,6-trideoxy sugar triazole hybrids as potential new broad spectrum antimicrobial agents., 83 [PMID:24992075] [10.1016/j.ejmech.2014.06.048] |
