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ID: ALA4475677
Max Phase: Preclinical
Molecular Formula: C38H65N5O12
Molecular Weight: 783.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCC[C@@H]1CN[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)C(=O)N(C)[C@@H]1C(=O)O
Standard InChI: InChI=1S/C38H65N5O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-22-40-26(34(49)42(2)27(23)36(50)51)32(55-37-31(48)28(45)24(21-39)53-37)33-29(46)30(47)35(54-33)43-20-19-25(44)41-38(43)52/h19-20,23-24,26-33,35,37,40,45-48H,3-18,21-22,39H2,1-2H3,(H,50,51)(H,41,44,52)/t23-,24-,26+,27+,28-,29+,30-,31-,32+,33+,35-,37+/m1/s1
Standard InChI Key: KIJIAZHWTIZXMV-BRLZVDOZSA-N
Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 78 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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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 |
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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: 783.96 | Molecular Weight (Monoisotopic): 783.4630 | AlogP: 0.71 | #Rotatable Bonds: 23 |
| Polar Surface Area: 259.13 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 8.75 | CX LogP: 0.12 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 55 | QED Weighted: 0.07 | Np Likeness Score: 1.06 |
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):