| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219269
Max Phase: Preclinical
Molecular Formula: C28H28N4O2
Molecular Weight: 452.56
Associated Items:
Representations
Canonical SMILES: Cn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21
Standard InChI: InChI=1S/C28H28N4O2/c1-31-25-12-3-2-11-24(25)28-26(31)13-8-14-27(28)34-20-23(33)19-32(17-21-9-4-6-15-29-21)18-22-10-5-7-16-30-22/h2-16,23,33H,17-20H2,1H3
Standard InChI Key: PYNRRXPZKLJEGE-UHFFFAOYSA-N
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 452.56 | Molecular Weight (Monoisotopic): 452.2212 | AlogP: 4.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.57 | CX LogP: 3.72 | CX LogD: 3.66 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.84 |
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):