| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5175176
Max Phase: Preclinical
Molecular Formula: C26H34FN5O5
Molecular Weight: 515.59
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
Standard InChI: InChI=1S/C26H34FN5O5/c1-13(2)8-20(28)25(35)29-14(3)24(34)30-15-6-7-31(11-15)22-10-21-17(9-19(22)27)23(33)18(26(36)37)12-32(21)16-4-5-16/h9-10,12-16,20H,4-8,11,28H2,1-3H3,(H,29,35)(H,30,34)(H,36,37)/t14-,15-,20-/m0/s1
Standard InChI Key: PNRUQTDDNREPQN-AVYPCKFXSA-N
Associated Targets(non-human)
Pseudolysin 353 Activities
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: 515.59 | Molecular Weight (Monoisotopic): 515.2544 | AlogP: 1.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 146.76 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.87 | CX Basic pKa: 8.13 | CX LogP: -0.71 | CX LogD: -0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -0.77 |
References
| 1. Meiers J, Rox K, Titz A.. (2022) Lectin-Targeted Prodrugs Activated by Pseudomonas aeruginosa for Self-Destructive Antibiotic Release., 65 (20.0): [PMID:36201248] [10.1021/acs.jmedchem.2c01214] |
Source
Source(1):