| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126230
Max Phase: Preclinical
Molecular Formula: C27H43F6N3O5
Molecular Weight: 375.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCN(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/C23H41N3O.2C2HF3O2/c1-2-3-4-5-6-7-8-14-19-26(20-21-15-10-9-11-16-21)23(27)22(25)17-12-13-18-24;2*3-2(4,5)1(6)7/h9-11,15-16,22H,2-8,12-14,17-20,24-25H2,1H3;2*(H,6,7)/t22-;;/m0../s1
Standard InChI Key: BMWVYMMIZYIVRU-IKXQUJFKSA-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: 375.60 | Molecular Weight (Monoisotopic): 375.3250 | AlogP: 4.61 | #Rotatable Bonds: 16 |
| Polar Surface Area: 72.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 4.65 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.18 |
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):