ID: ALA3717217
Chembl Id: CHEMBL3717217
PubChem CID: 25160278
Max Phase: Preclinical
Molecular Formula: C19H19Cl2NO5S
Molecular Weight: 444.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NC1(C(=O)O)Cc2ccccc2C1
Standard InChI: InChI=1S/C19H19Cl2NO5S/c1-11(2)27-17-15(21)7-14(20)8-16(17)28(25,26)22-19(18(23)24)9-12-5-3-4-6-13(12)10-19/h3-8,11,22H,9-10H2,1-2H3,(H,23,24)
Standard InChI Key: UDQBYOINRNOXIK-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: 444.34 | Molecular Weight (Monoisotopic): 443.0361 | AlogP: 3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.24 | CX Basic pKa: ┄ | CX LogP: 4.45 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.94 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
