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ID: ALA3278653
Max Phase: Preclinical
Molecular Formula: C13H21BrF3N3O6
Molecular Weight: 338.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CBr)C(=O)O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C11H20BrN3O4.C2HF3O2/c1-7(11(18)19)14-10(17)8(4-2-3-5-13)15-9(16)6-12;3-2(4,5)1(6)7/h7-8H,2-6,13H2,1H3,(H,14,17)(H,15,16)(H,18,19);(H,6,7)/t7-,8+;/m1./s1
Standard InChI Key: YDOXNXIONUSMJG-WLYNEOFISA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Penicillin-binding protein 4 61 Activities
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D-alanyl-D-alanine carboxypeptidase DacA 38 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 338.20 | Molecular Weight (Monoisotopic): 337.0637 | AlogP: -0.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.52 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.05 | CX Basic pKa: 10.17 | CX LogP: -2.97 | CX LogD: -2.97 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: 0.21 |
References
| 1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I.. (1977) Antibacterial halogenoacetyl derivatives of amino acids and simple peptides., 20 (11): [PMID:335067] [10.1021/jm00221a015] |
Source
Source(1):