ID: ALA3916445
Chembl Id: CHEMBL3916445
PubChem CID: 122670140
Max Phase: Preclinical
Molecular Formula: C24H23N3O4
Molecular Weight: 417.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(C(=O)C2CC2C(=O)O)ncc1N(CC1CC1)c1cccc2ccccc12
Standard InChI: InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)
Standard InChI Key: QYPOYXFLLPVCEL-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: 417.47 | Molecular Weight (Monoisotopic): 417.1689 | AlogP: 4.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.62 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.21 | CX Basic pKa: 2.08 | CX LogP: 3.58 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.51 |
| 1. (2016) COMPOUNDS AND USES, |
Source(1):
