ID: ALA2144778
Chembl Id: CHEMBL2144778
PubChem CID: 53300597
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O2
Molecular Weight: 292.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1OC(CCc2cccc(Cl)c2)Cc2n[nH]c(O)c21
Standard InChI: InChI=1S/C15H17ClN2O2/c1-9-14-13(17-18-15(14)19)8-12(20-9)6-5-10-3-2-4-11(16)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H2,17,18,19)
Standard InChI Key: BHYMDOQIZXMYTL-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: 292.77 | Molecular Weight (Monoisotopic): 292.0979 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.14 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.06 | CX Basic pKa: 2.48 | CX LogP: 2.84 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.12 |
| 1. PubChem BioAssay data set, |
Source(1):
