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ID: ALA1812109
Max Phase: Preclinical
Molecular Formula: C22H30ClN3O2
Molecular Weight: 403.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C
Standard InChI: InChI=1S/C22H30ClN3O2/c1-3-4-5-6-7-8-9-10-19(27)15-22(28)24-21-16-20(25-26(21)2)17-11-13-18(23)14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,24,28)
Standard InChI Key: VLWKSABCDXFRCV-UHFFFAOYSA-N
Associated Targets(non-human)
Transcriptional activator protein lasR 432 Activities
Transcriptional activator protein luxR 400 Activities
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Transcriptional activator protein traR 147 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 403.95 | Molecular Weight (Monoisotopic): 403.2027 | AlogP: 5.78 | #Rotatable Bonds: 12 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.30 | CX Basic pKa: 1.95 | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.97 |
References
| 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
Source(1):