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ID: ALA2431737
Max Phase: Preclinical
Molecular Formula: C34H42N4O6
Molecular Weight: 602.73
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]1O
Standard InChI: InChI=1S/C34H42N4O6/c35-16-27-29(39)33(42-18-22-12-6-10-20-8-2-4-14-24(20)22)28(38)34(43-27)44-32-26(37)15-25(36)31(30(32)40)41-17-21-11-5-9-19-7-1-3-13-23(19)21/h1-14,25-34,39-40H,15-18,35-38H2/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-/m1/s1
Standard InChI Key: HJWKBXFIQHVQEC-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: 602.73 | Molecular Weight (Monoisotopic): 602.3104 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 181.46 | Molecular Species: BASE | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 9.54 | CX LogP: 1.42 | CX LogD: -3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: 0.70 |
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):