ID: ALA1812110
Chembl Id: CHEMBL1812110
PubChem CID: 56669533
Max Phase: Preclinical
Molecular Formula: C20H35NO2
Molecular Weight: 321.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)NCCC1=CCCCC1
Standard InChI: InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-11-14-19(22)17-20(23)21-16-15-18-12-9-8-10-13-18/h12H,2-11,13-17H2,1H3,(H,21,23)
Standard InChI Key: MYRVKPBJEYBDMJ-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: 321.51 | Molecular Weight (Monoisotopic): 321.2668 | AlogP: 5.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: ┄ | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: 0.10 |
| 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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