ID: ALA3717043
Chembl Id: CHEMBL3717043
PubChem CID: 59314355
Max Phase: Preclinical
Molecular Formula: C19H16N2O4S
Molecular Weight: 368.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C1(NS(=O)(=O)c2cccc3cccnc23)Cc2ccccc2C1
Standard InChI: InChI=1S/C19H16N2O4S/c22-18(23)19(11-14-5-1-2-6-15(14)12-19)21-26(24,25)16-9-3-7-13-8-4-10-20-17(13)16/h1-10,21H,11-12H2,(H,22,23)
Standard InChI Key: CYRHJONSAVCYDA-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: 368.41 | Molecular Weight (Monoisotopic): 368.0831 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.36 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.29 | CX Basic pKa: 0.48 | CX LogP: 2.78 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.95 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
