ID: ALA2296900
Chembl Id: CHEMBL2296900
PubChem CID: 76320429
Max Phase: Preclinical
Molecular Formula: C17H12N2O5
Molecular Weight: 324.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(C(=O)O)oc2cccc(OCc3ccc4nonc4c3)c12
Standard InChI: InChI=1S/C17H12N2O5/c1-9-15-13(3-2-4-14(15)23-16(9)17(20)21)22-8-10-5-6-11-12(7-10)19-24-18-11/h2-7H,8H2,1H3,(H,20,21)
Standard InChI Key: CMIBWCCRWSUGLJ-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: 324.29 | Molecular Weight (Monoisotopic): 324.0746 | AlogP: 3.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.59 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.97 | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: -0.34 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.84 |
| 1. Cai J, Chen J, Cao M, Wang P, Feng C, Ji M. (2013) Design, synthesis, and biological evaluation of benzofuran derivatives as ET receptor antagonists, 22 (11): [10.1007/s00044-013-0542-3] |
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