ID: ALA3774722
Chembl Id: CHEMBL3774722
PubChem CID: 127031170
Max Phase: Preclinical
Molecular Formula: C20H17NO5S
Molecular Weight: 383.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(=O)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C20H17NO5S/c22-19-11-10-15(12-20(23)24)13-21(19)14-16-6-4-5-9-18(16)27(25,26)17-7-2-1-3-8-17/h1-11,13H,12,14H2,(H,23,24)
Standard InChI Key: LSVRTHCHXIFKTF-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: 383.43 | Molecular Weight (Monoisotopic): 383.0827 | AlogP: 2.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.44 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 2.29 | CX LogD: -1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.10 |
| 1. Buil MA, Calbet M, Castillo M, Castro J, Esteve C, Ferrer M, Forns P, González J, López S, Roberts RS, Sevilla S, Vidal B, Vidal L, Vilaseca P.. (2016) Structure-activity relationships (SAR) and structure-kinetic relationships (SKR) of sulphone-based CRTh2 antagonists., 113 [PMID:26922232] [10.1016/j.ejmech.2016.02.023] |
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