ID: ALA3187688
Chembl Id: CHEMBL3187688
PubChem CID: 1228417
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O3
Molecular Weight: 394.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C22H19ClN2O3/c1-2-28-20-9-4-3-8-19(20)25-22(27)16-6-5-7-18(14-16)24-21(26)15-10-12-17(23)13-11-15/h3-14H,2H2,1H3,(H,24,26)(H,25,27)
Standard InChI Key: OJDVIJUOEKCDBV-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 394.86 | Molecular Weight (Monoisotopic): 394.1084 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.69 |
| 1. PubChem BioAssay data set, |
Source(1):
