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ID: ALA2429887
Max Phase: Preclinical
Molecular Formula: C45H50N4O6
Molecular Weight: 742.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1OCc1cccc2ccccc12
Standard InChI: InChI=1S/C45H50N4O6/c46-23-38-43(52-25-31-17-8-14-28-11-2-5-20-34(28)31)44(53-26-32-18-9-15-29-12-3-6-21-35(29)32)39(49)45(54-38)55-42-37(48)22-36(47)41(40(42)50)51-24-30-16-7-13-27-10-1-4-19-33(27)30/h1-21,36-45,50H,22-26,46-49H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1
Standard InChI Key: BGSMYISTVNBWDO-NGTUMBJYSA-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: 742.92 | Molecular Weight (Monoisotopic): 742.3730 | AlogP: 5.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 170.46 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 9.67 | CX LogP: 4.78 | CX LogD: -0.46 |
| Aromatic Rings: 6 | Heavy Atoms: 55 | QED Weighted: 0.11 | Np Likeness Score: 0.50 |
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):