ID: ALA3716580
Chembl Id: CHEMBL3716580
PubChem CID: 59314112
Max Phase: Preclinical
Molecular Formula: C21H16FNO3
Molecular Weight: 349.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1ccc(F)c2ccccc12
Standard InChI: InChI=1S/C21H16FNO3/c22-18-10-9-17(15-7-3-4-8-16(15)18)19(24)23-21(20(25)26)11-13-5-1-2-6-14(13)12-21/h1-10H,11-12H2,(H,23,24)(H,25,26)
Standard InChI Key: XODOKYPWIGGVJM-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: 349.36 | Molecular Weight (Monoisotopic): 349.1114 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.86 | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 0.77 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.76 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
