ID: ALA1812108
Chembl Id: CHEMBL1812108
PubChem CID: 56683015
Max Phase: Preclinical
Molecular Formula: C17H27NO3
Molecular Weight: 293.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NCc1ccco1
Standard InChI: InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-10-15(19)13-17(20)18-14-16-11-9-12-21-16/h9,11-12H,2-8,10,13-14H2,1H3,(H,18,20)
Standard InChI Key: FNRDSKYFGNXTHJ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 293.41 | Molecular Weight (Monoisotopic): 293.1991 | AlogP: 4.00 | #Rotatable Bonds: 12 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.50 | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -0.36 |
| 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] |
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