ID: ALA390401
Chembl Id: CHEMBL390401
Cas Number: 122059-86-3
PubChem CID: 2857906
Max Phase: Preclinical
Molecular Formula: C19H17NO2
Molecular Weight: 291.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
Standard InChI: InChI=1S/C19H17NO2/c21-19(22)13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8H2,(H,21,22)
Standard InChI Key: LKCVPAJAXLUURH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 291.35 | Molecular Weight (Monoisotopic): 291.1259 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.68 | CX Basic pKa: 1.59 | CX LogP: 3.64 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.24 |
| 1. Vidal D, Blobel J, Pérez Y, Thormann M, Pons M.. (2007) Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase., 42 (8): [PMID:17367895] [10.1016/j.ejmech.2007.01.017] |
| 2. PubChem BioAssay data set, |
Source(2):
