ID: ALA467397
Chembl Id: CHEMBL467397
PubChem CID: 44581186
Max Phase: Preclinical
Molecular Formula: C13H14INO3
Molecular Weight: 359.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc(I)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C13H14INO3/c14-10-4-1-9(2-5-10)3-6-12(16)15-11-7-8-18-13(11)17/h1-2,4-5,11H,3,6-8H2,(H,15,16)/t11-/m0/s1
Standard InChI Key: GHEXVRXCMQRNMA-NSHDSACASA-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: 359.16 | Molecular Weight (Monoisotopic): 359.0018 | AlogP: 1.66 | #Rotatable Bonds: 4 |
| 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: 11.84 | CX Basic pKa: ┄ | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.83 |
| 1. Geske GD, Mattmann ME, Blackwell HE.. (2008) Evaluation of a focused library of N-aryl L-homoserine lactones reveals a new set of potent quorum sensing modulators., 18 (22): [PMID:18760602] [10.1016/j.bmcl.2008.07.089] |
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