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ID: ALA5276435
Max Phase: Preclinical
Molecular Formula: C30H43BrN2O4
Molecular Weight: 495.68
Associated Items:
Representations
Canonical SMILES: C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCCC.[Br-]
Standard InChI: InChI=1S/C30H42N2O4.BrH/c1-6-9-10-11-20-31-29(34)23-32(4,5)21-22-35-30-25(13-7-2)14-12-15-28(30)36-26-18-16-24(17-19-26)27(33)8-3;/h7,12,14-19H,2,6,8-11,13,20-23H2,1,3-5H3;1H
Standard InChI Key: IHYMHTNKTMYIBC-UHFFFAOYSA-N
Associated Targets(Human)
L02 (4864 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Micrococcus luteus (7463 Activities)
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Escherichia coli (133304 Activities)
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Salmonella enterica (1497 Activities)
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Cell membrane (1233 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 495.68 | Molecular Weight (Monoisotopic): 495.3217 | AlogP: 5.95 | #Rotatable Bonds: 17 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.16 |
References
| 1. Yang R, Hou E, Cheng W, Yan X, Zhang T, Li S, Yao H, Liu J, Guo Y.. (2022) Membrane-Targeting Neolignan-Antimicrobial Peptide Mimic Conjugates to Combat Methicillin-Resistant Staphylococcus aureus (MRSA) Infections., 65 (24.0): [PMID:36512751] [10.1021/acs.jmedchem.2c01674] |
Source
Source(1):