| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197846
Max Phase: Preclinical
Molecular Formula: C26H36FN5O4
Molecular Weight: 501.60
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(c2cc3c(cc2F)CC(C(=O)O)=CN3C2CC2)CC1
Standard InChI: InChI=1S/C26H36FN5O4/c1-15(2)10-21(28)24(33)29-16(3)25(34)31-8-6-30(7-9-31)23-13-22-17(12-20(23)27)11-18(26(35)36)14-32(22)19-4-5-19/h12-16,19,21H,4-11,28H2,1-3H3,(H,29,33)(H,35,36)/t16-,21-/m0/s1
Standard InChI Key: WPJARFWUVIQTBE-KKSFZXQISA-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: 501.60 | Molecular Weight (Monoisotopic): 501.2751 | AlogP: 1.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.21 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: 8.13 | CX LogP: -0.10 | CX LogD: -0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -0.55 |
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):