ID: ALA1739367
Chembl Id: CHEMBL1739367
PubChem CID: 51050459
Max Phase: Preclinical
Molecular Formula: C21H23F6N3O
Molecular Weight: 447.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C21H23F6N3O/c22-20(23,24)16-5-1-14(2-6-16)11-19(13-29,18(31)30-10-9-28)12-15-3-7-17(8-4-15)21(25,26)27/h1-8H,9-13,28-29H2,(H,30,31)
Standard InChI Key: GBYJFMCPBNXWPU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 447.42 | Molecular Weight (Monoisotopic): 447.1745 | AlogP: 3.53 | #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: 13.80 | CX Basic pKa: 9.39 | CX LogP: 3.72 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.48 |
| 1. Hansen T, Ausbacher D, Zachariassen ZG, Anderssen T, Havelkova M, Strøm MB.. (2012) Anticancer activity of small amphipathic β²,²-amino acid derivatives., 58 [PMID:23085771] [10.1016/j.ejmech.2012.09.048] |
| 2. 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] |
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