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ID: ALA4447918
Max Phase: Preclinical
Molecular Formula: C19H21Br4N3O
Molecular Weight: 627.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNC(=O)C(CN)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1
Standard InChI: InChI=1S/C19H21Br4N3O/c20-14-3-12(4-15(21)7-14)9-19(11-25,18(27)26-2-1-24)10-13-5-16(22)8-17(23)6-13/h3-8H,1-2,9-11,24-25H2,(H,26,27)
Standard InChI Key: IRUKFOXBSUWCQP-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: 627.01 | Molecular Weight (Monoisotopic): 622.8418 | AlogP: 4.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.14 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 5.04 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.28 |
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] |
