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ID: ALA2431748
Max Phase: Preclinical
Molecular Formula: C48H98N4O6
Molecular Weight: 827.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCCCCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O
Standard InChI: InChI=1S/C48H98N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-45-39(50)37-40(51)46(44(45)54)58-48-42(52)47(43(53)41(38-49)57-48)56-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-48,53-54H,3-38,49-52H2,1-2H3/t39-,40+,41-,42-,43-,44-,45+,46-,47-,48-/m1/s1
Standard InChI Key: SCQRUEGSQIWTFW-SPCHYYRUSA-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: 827.33 | Molecular Weight (Monoisotopic): 826.7486 | AlogP: 9.46 | #Rotatable Bonds: 39 |
| Polar Surface Area: 181.46 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 9.54 | CX LogP: 11.09 | CX LogD: 6.38 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.71 |
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):