ID: ALA1734823
Chembl Id: CHEMBL1734823
PubChem CID: 2972936
Max Phase: Preclinical
Molecular Formula: C20H19NO2
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C2Nc3ccc(C(=O)O)cc3C3C=CCC32)cc1
Standard InChI: InChI=1S/C20H19NO2/c1-12-5-7-13(8-6-12)19-16-4-2-3-15(16)17-11-14(20(22)23)9-10-18(17)21-19/h2-3,5-11,15-16,19,21H,4H2,1H3,(H,22,23)
Standard InChI Key: VSRZDWAATYOPFA-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: 305.38 | Molecular Weight (Monoisotopic): 305.1416 | AlogP: 4.52 | #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: 4.16 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.33 |
| 1. PubChem BioAssay data set, |
Source(1):
