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ID: ALA4592895
Max Phase: Preclinical
Molecular Formula: C19H23Br2N3O
Molecular Weight: 469.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)C(CN)(Cc1ccccc1Br)Cc1ccccc1Br
Standard InChI: InChI=1S/C19H23Br2N3O/c20-16-7-3-1-5-14(16)11-19(13-23,18(25)24-10-9-22)12-15-6-2-4-8-17(15)21/h1-8H,9-13,22-23H2,(H,24,25)
Standard InChI Key: KWXRJYGTKRYJGA-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 469.22 | Molecular Weight (Monoisotopic): 467.0208 | AlogP: 3.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.14 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 3.50 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.45 |
References
| 1. Paulsen MH, Ausbacher D, Bayer A, Engqvist M, Hansen T, Haug T, Anderssen T, Andersen JH, Sollid JUE, Strøm MB.. (2019) Antimicrobial activity of amphipathic α,α-disubstituted β-amino amide derivatives against ESBL - CARBA producing multi-resistant bacteria; effect of halogenation, lipophilicity and cationic character., 183 [PMID:31536892] [10.1016/j.ejmech.2019.111671] |
