| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126231
Max Phase: Preclinical
Molecular Formula: C29H47F6N3O5
Molecular Weight: 403.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H45N3O.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-16-21-28(22-23-17-12-11-13-18-23)25(29)24(27)19-14-15-20-26;2*3-2(4,5)1(6)7/h11-13,17-18,24H,2-10,14-16,19-22,26-27H2,1H3;2*(H,6,7)/t24-;;/m0../s1
Standard InChI Key: ZPPWVDPETPEVSE-ASMAMLKCSA-N
Associated Targets(non-human)
Klebsiella pneumoniae 43867 Activities
Enterococcus faecium 13803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 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 |
|---|
Escherichia coli 133304 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: Small molecule | 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: 403.66 | Molecular Weight (Monoisotopic): 403.3563 | AlogP: 5.39 | #Rotatable Bonds: 18 |
| Polar Surface Area: 72.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 5.53 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -0.17 |
References
| 1. Ghosh C, Manjunath GB, Akkapeddi P, Yarlagadda V, Hoque J, Uppu DS, Konai MM, Haldar J.. (2014) Small molecular antibacterial peptoid mimics: the simpler the better!, 57 (4): [PMID:24479371] [10.1021/jm401680a] |
Source
Source(1):