| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4583234
Max Phase: Preclinical
Molecular Formula: C33H57N5O10
Molecular Weight: 683.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1
Standard InChI: InChI=1S/C33H57N5O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-23(39)36-20-14-16-35-21(18-20)29(48-32-28(44)25(41)22(19-34)46-32)30-26(42)27(43)31(47-30)38-17-15-24(40)37-33(38)45/h15,17,20-22,25-32,35,41-44H,2-14,16,18-19,34H2,1H3,(H,36,39)(H,37,40,45)/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1
Standard InChI Key: IIQGBRIMXJLCKY-IPQOIIBQSA-N
Associated Targets(non-human)
Haemophilus influenzae 8812 Activities
Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecium 13803 Activities
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Pseudomonas aeruginosa 123386 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 683.84 | Molecular Weight (Monoisotopic): 683.4105 | AlogP: -0.12 | #Rotatable Bonds: 19 |
| Polar Surface Area: 230.62 | Molecular Species: BASE | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 9.02 | CX LogP: 0.17 | CX LogD: -2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.09 | Np Likeness Score: 0.83 |
References
| 1. Patel B, Ryan P, Makwana V, Zunk M, Rudrawar S, Grant G.. (2019) Caprazamycins: Promising lead structures acting on a novel antibacterial target MraY., 171 [PMID:30933853] [10.1016/j.ejmech.2019.01.071] |
Source
Source(1):