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ID: ALA5207829
Max Phase: Preclinical
Molecular Formula: C17H25N3
Molecular Weight: 271.41
Associated Items:
Representations
Canonical SMILES: CN1C=C2C[C@@H]3[C@H](C[C@@H](CN)CN3C)C3C=CC=C1C23
Standard InChI: InChI=1S/C17H25N3/c1-19-9-11(8-18)6-14-13-4-3-5-15-17(13)12(7-16(14)19)10-20(15)2/h3-5,10-11,13-14,16-17H,6-9,18H2,1-2H3/t11-,13?,14+,16+,17?/m0/s1
Standard InChI Key: ZMNCVNRBJGVTOT-QEJLLGKCSA-N
Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 271.41 | Molecular Weight (Monoisotopic): 271.2048 | AlogP: 1.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.93 | CX LogP: 0.23 | CX LogD: -3.52 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 1.40 |
References
| 1. Johnson JW, Ellis MJ, Piquette ZA, MacNair C, Carfrae L, Bhando T, Ritchie NE, Saliba P, Brown ED, Magolan J.. (2022) Antibacterial Activity of Metergoline Analogues: Revisiting the Ergot Alkaloid Scaffold for Antibiotic Discovery., 13 (2.0): [PMID:35178184] [10.1021/acsmedchemlett.1c00648] |
Source
Source(1):