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ID: ALA2431740
Max Phase: Preclinical
Molecular Formula: C45H49N3O7
Molecular Weight: 743.90
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](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1
Standard InChI: InChI=1S/C45H49N3O7/c46-36-22-37(47)42(40(50)41(36)51-24-27-13-16-30-7-1-4-10-33(30)19-27)55-45-39(48)44(53-26-29-15-18-32-9-3-6-12-35(32)21-29)43(38(23-49)54-45)52-25-28-14-17-31-8-2-5-11-34(31)20-28/h1-21,36-45,49-50H,22-26,46-48H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1
Standard InChI Key: DQJXZVYRJFOZKB-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: 743.90 | Molecular Weight (Monoisotopic): 743.3571 | AlogP: 5.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 164.67 | Molecular Species: BASE | HBA: 10 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 9.34 | CX LogP: 4.89 | CX LogD: 1.61 |
| Aromatic Rings: 6 | Heavy Atoms: 55 | QED Weighted: 0.11 | Np Likeness Score: 0.68 |
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):