ID: ALA3717337
Chembl Id: CHEMBL3717337
PubChem CID: 25160281
Max Phase: Preclinical
Molecular Formula: C22H25NO4
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(C)Oc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
Standard InChI: InChI=1S/C22H25NO4/c1-4-15(3)27-19-14(2)8-7-11-18(19)20(24)23-22(21(25)26)12-16-9-5-6-10-17(16)13-22/h5-11,15H,4,12-13H2,1-3H3,(H,23,24)(H,25,26)
Standard InChI Key: VEICCNMVJHBRAF-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: 367.45 | Molecular Weight (Monoisotopic): 367.1784 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.66 | CX Basic pKa: ┄ | CX LogP: 4.52 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.64 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
