ID: ALA3717131
Chembl Id: CHEMBL3717131
PubChem CID: 59314148
Max Phase: Preclinical
Molecular Formula: C17H23NO4S
Molecular Weight: 337.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C(=O)NC2(C(=O)O)CCSCC2)c1OC(C)C
Standard InChI: InChI=1S/C17H23NO4S/c1-11(2)22-14-12(3)5-4-6-13(14)15(19)18-17(16(20)21)7-9-23-10-8-17/h4-6,11H,7-10H2,1-3H3,(H,18,19)(H,20,21)
Standard InChI Key: WJRJYMFQPCHTNH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 337.44 | Molecular Weight (Monoisotopic): 337.1348 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.74 | CX Basic pKa: ┄ | CX LogP: 2.74 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.99 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
