ID: ALA1823953
Chembl Id: CHEMBL1823953
PubChem CID: 56665646
Max Phase: Preclinical
Molecular Formula: C14H16ClNO4
Molecular Weight: 297.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCOc1ccc(Cl)cc1)NC1CCOC1=O
Standard InChI: InChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)19-8-1-2-13(17)16-12-7-9-20-14(12)18/h3-6,12H,1-2,7-9H2,(H,16,17)
Standard InChI Key: BKVYYPQMGSVOHB-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 |
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| Molecular Weight: 297.74 | Molecular Weight (Monoisotopic): 297.0768 | AlogP: 1.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -0.91 |
| 1. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e] |
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