ID: ALA1732679
Chembl Id: CHEMBL1732679
PubChem CID: 26833095
Max Phase: Preclinical
Molecular Formula: C22H22ClN3O4
Molecular Weight: 427.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2N2CCOCC2)cc1Cl
Standard InChI: InChI=1S/C22H22ClN3O4/c1-14-2-3-15(12-18(14)23)24-22(29)17-13-16(26-20(27)6-7-21(26)28)4-5-19(17)25-8-10-30-11-9-25/h2-5,12-13H,6-11H2,1H3,(H,24,29)
Standard InChI Key: RNVOAQOKHPKAQK-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: 427.89 | Molecular Weight (Monoisotopic): 427.1299 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -2.02 |
| 1. PubChem BioAssay data set, |
Source(1):
