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ID: ALA5219018
Max Phase: Preclinical
Molecular Formula: C26H29N3O2
Molecular Weight: 415.54
Associated Items:
Representations
Canonical SMILES: CC(C)=CCn1c2ccccc2c2c(OCC(O)CNCc3ccccn3)cccc21
Standard InChI: InChI=1S/C26H29N3O2/c1-19(2)13-15-29-23-10-4-3-9-22(23)26-24(29)11-7-12-25(26)31-18-21(30)17-27-16-20-8-5-6-14-28-20/h3-14,21,27,30H,15-18H2,1-2H3
Standard InChI Key: BCBPHHDARZIWRI-UHFFFAOYSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: | 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: 415.54 | Molecular Weight (Monoisotopic): 415.2260 | AlogP: 4.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.88 | CX LogP: 4.11 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.57 |
References
| 1. Liu J, Li H, Li H, Fang S, Shi J, Chen Y, Zhong R, Liu S, Lin S.. (2021) Rational Design of Dipicolylamine-Containing Carbazole Amphiphiles Combined with Zn2+ as Potent Broad-Spectrum Antibacterial Agents with a Membrane-Disruptive Mechanism., 64 (14.0): [PMID:34235929] [10.1021/acs.jmedchem.1c00858] |
Source
Source(1):