ID: ALA1812111
Chembl Id: CHEMBL1812111
PubChem CID: 50991184
Max Phase: Preclinical
Molecular Formula: C19H28N2O4
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NCc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H28N2O4/c1-2-3-4-5-6-7-8-12-18(22)14-19(23)20-15-16-10-9-11-17(13-16)21(24)25/h9-11,13H,2-8,12,14-15H2,1H3,(H,20,23)
Standard InChI Key: ACSLVOGGNGMQPU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 348.44 | Molecular Weight (Monoisotopic): 348.2049 | AlogP: 4.31 | #Rotatable Bonds: 13 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.50 | CX Basic pKa: ┄ | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.25 | Np Likeness Score: -0.64 |
| 1. McInnis CE, Blackwell HE.. (2011) Design, synthesis, and biological evaluation of abiotic, non-lactone modulators of LuxR-type quorum sensing., 19 (16): [PMID:21798749] [10.1016/j.bmc.2011.06.072] |
Source(1):
