ID: ALA1812112
Chembl Id: CHEMBL1812112
PubChem CID: 50991275
Max Phase: Preclinical
Molecular Formula: C20H31NO3
Molecular Weight: 333.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NCc1ccc(OC)cc1
Standard InChI: InChI=1S/C20H31NO3/c1-3-4-5-6-7-8-9-10-18(22)15-20(23)21-16-17-11-13-19(24-2)14-12-17/h11-14H,3-10,15-16H2,1-2H3,(H,21,23)
Standard InChI Key: IDHJMCULMVPEFD-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 333.47 | Molecular Weight (Monoisotopic): 333.2304 | AlogP: 4.41 | #Rotatable Bonds: 13 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.61 | CX Basic pKa: ┄ | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.08 |
| 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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