ID: ALA2392159
Chembl Id: CHEMBL2392159
PubChem CID: 71733648
Max Phase: Preclinical
Molecular Formula: C17H8Cl2FNO5
Molecular Weight: 396.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3cccc(Cl)c3Cl)c2o1
Standard InChI: InChI=1S/C17H8Cl2FNO5/c18-10-3-1-2-8(14(10)19)16(23)21-11-5-7(20)4-9-12(22)6-13(17(24)25)26-15(9)11/h1-6H,(H,21,23)(H,24,25)
Standard InChI Key: KUDAYHWNNMDPMX-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: 396.16 | Molecular Weight (Monoisotopic): 394.9764 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.61 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.76 | CX Basic pKa: ┄ | CX LogP: 3.74 | CX LogD: 0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.09 |
| 1. Funke M, Thimm D, Schiedel AC, Müller CE.. (2013) 8-Benzamidochromen-4-one-2-carboxylic acids: potent and selective agonists for the orphan G protein-coupled receptor GPR35., 56 (12): [PMID:23713606] [10.1021/jm400587g] |
| 2. Thimm D, Funke M, Meyer A, Müller CE.. (2013) 6-Bromo-8-(4-[(3)H]methoxybenzamido)-4-oxo-4H-chromene-2-carboxylic Acid: a powerful tool for studying orphan G protein-coupled receptor GPR35., 56 (17): [PMID:23888932] [10.1021/jm4009373] |
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