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ID: ALA2431745
Max Phase: Preclinical
Molecular Formula: C20H42N4O6
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O
Standard InChI: InChI=1S/C20H42N4O6/c1-3-5-7-27-17-11(22)9-12(23)18(16(17)26)30-20-14(24)19(28-8-6-4-2)15(25)13(10-21)29-20/h11-20,25-26H,3-10,21-24H2,1-2H3/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20-/m1/s1
Standard InChI Key: UUOFIFMKFQZEPS-OQYDGGSOSA-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: 434.58 | Molecular Weight (Monoisotopic): 434.3104 | AlogP: -1.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 181.46 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 9.54 | CX LogP: -1.36 | CX LogD: -6.07 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.21 | Np Likeness Score: 1.29 |
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):