ID: ALA3938992
Chembl Id: CHEMBL3938992
PubChem CID: 122670138
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O4
Molecular Weight: 451.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(C(=O)C2CC2C(=O)O)ncc1N(CC1CC1)c1ccc(Cl)c2ccccc12
Standard InChI: InChI=1S/C24H22ClN3O4/c1-32-23-20(11-26-22(27-23)21(29)16-10-17(16)24(30)31)28(12-13-6-7-13)19-9-8-18(25)14-4-2-3-5-15(14)19/h2-5,8-9,11,13,16-17H,6-7,10,12H2,1H3,(H,30,31)
Standard InChI Key: DDLXCVVUOUQRRH-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: 451.91 | Molecular Weight (Monoisotopic): 451.1299 | AlogP: 4.74 | #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: 4.14 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.64 |
| 1. (2016) COMPOUNDS AND USES, |
Source(1):
