ID: ALA3752144
Chembl Id: CHEMBL3752144
PubChem CID: 127037568
Max Phase: Preclinical
Molecular Formula: C19H30N2O
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCOc1ccc(C2=NCCCN2)cc1
Standard InChI: InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-16-22-18-12-10-17(11-13-18)19-20-14-9-15-21-19/h10-13H,2-9,14-16H2,1H3,(H,20,21)
Standard InChI Key: WALSMGYMCLOQTN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2358 | AlogP: 4.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 33.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.59 | CX LogP: 4.67 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -0.30 |
| 1. Bucio-Cano A, Reyes-Arellano A, Correa-Basurto J, Bello M, Torres-Jaramillo J, Salgado-Zamora H, Curiel-Quesada E, Peralta-Cruz J, Avila-Sorrosa A.. (2015) Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations., 23 (24): [PMID:26654469] [10.1016/j.bmc.2015.10.046] |
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