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ID: ALA3774535
Chembl Id: CHEMBL3774535
PubChem CID: 127033310
Max Phase: Preclinical
Molecular Formula: C23H20N2O4S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(CC(=O)O)c2ccncn2c1Cc1ccccc1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C23H20N2O4S/c1-16-19(14-23(26)27)20-11-12-24-15-25(20)21(16)13-17-7-5-6-10-22(17)30(28,29)18-8-3-2-4-9-18/h2-12,15H,13-14H2,1H3,(H,26,27)
Standard InChI Key: RVDOECSZSQKQJA-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 |
Molecular Weight: 420.49 | Molecular Weight (Monoisotopic): 420.1144 | AlogP: 3.69 | #Rotatable Bonds: 6 |
Polar Surface Area: 88.74 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.43 | CX Basic pKa: 1.88 | CX LogP: 3.20 | CX LogD: -0.03 |
Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.81 |
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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