ID: ALA3561800
Chembl Id: CHEMBL3561800
PubChem CID: 71295869
Max Phase: Preclinical
Molecular Formula: C21H23ClN2O3
Molecular Weight: 340.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1.O=CO
Standard InChI: InChI=1S/C20H21ClN2O.CH2O2/c21-19-9-6-18(7-10-19)16-22-12-14-23(15-13-22)20(24)11-8-17-4-2-1-3-5-17;2-1-3/h1-11H,12-16H2;1H,(H,2,3)/b11-8+;
Standard InChI Key: MSKKYQAPEQWBKY-YGCVIUNWSA-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: 340.85 | Molecular Weight (Monoisotopic): 340.1342 | AlogP: 3.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.09 | CX LogP: 3.95 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.05 |
| 1. PubChem BioAssay data set, |
Source(1):
