ID: ALA3925432
Chembl Id: CHEMBL3925432
PubChem CID: 122670150
Max Phase: Preclinical
Molecular Formula: C25H25N3O4
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nc(C(=O)C2CC2C(=O)O)ncc1N(CC1CC1)c1ccc(C)c2ccccc12
Standard InChI: InChI=1S/C25H25N3O4/c1-14-7-10-20(17-6-4-3-5-16(14)17)28(13-15-8-9-15)21-12-26-23(27-24(21)32-2)22(29)18-11-19(18)25(30)31/h3-7,10,12,15,18-19H,8-9,11,13H2,1-2H3,(H,30,31)
Standard InChI Key: DZNDJYYQJOMNIM-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: 431.49 | Molecular Weight (Monoisotopic): 431.1845 | AlogP: 4.40 | #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: 3.22 | CX Basic pKa: 2.08 | CX LogP: 4.09 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.43 |
| 1. (2016) COMPOUNDS AND USES, |
Source(1):
