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ID: ALA2431736
Max Phase: Preclinical
Molecular Formula: C34H41N3O7
Molecular Weight: 603.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C34H41N3O7/c35-25-15-26(36)32(30(40)31(25)41-17-19-9-11-21-5-1-3-7-23(21)13-19)44-34-28(37)33(29(39)27(16-38)43-34)42-18-20-10-12-22-6-2-4-8-24(22)14-20/h1-14,25-34,38-40H,15-18,35-37H2/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-/m1/s1
Standard InChI Key: FYZYCWYYLKQZHJ-MRUDNGBMSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter lwoffii 550 Activities
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Staphylococcus aureus 210822 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: 603.72 | Molecular Weight (Monoisotopic): 603.2945 | AlogP: 1.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 175.67 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.79 | CX Basic pKa: 9.34 | CX LogP: 1.53 | CX LogD: -1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: 0.90 |
References
| 1. Zimmermann L, Bussière A, Ouberai M, Baussanne I, Jolivalt C, Mingeot-Leclercq MP, Décout JL.. (2013) Tuning the antibacterial activity of amphiphilic neamine derivatives and comparison to paromamine homologues., 56 (19): [PMID:24083676] [10.1021/jm401148j] |
Source
Source(1):