ID: ALA3953106
Chembl Id: CHEMBL3953106
PubChem CID: 122670070
Max Phase: Preclinical
Molecular Formula: C25H24N6O2
Molecular Weight: 440.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N(CC2CC2)c2cccc3ccccc23)cnc1C(=O)C1CC1c1nnn[nH]1
Standard InChI: InChI=1S/C25H24N6O2/c1-33-22-11-17(13-26-23(22)24(32)19-12-20(19)25-27-29-30-28-25)31(14-15-9-10-15)21-8-4-6-16-5-2-3-7-18(16)21/h2-8,11,13,15,19-20H,9-10,12,14H2,1H3,(H,27,28,29,30)
Standard InChI Key: OKWBPOUDENMFAN-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: 440.51 | Molecular Weight (Monoisotopic): 440.1961 | AlogP: 4.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.89 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.36 | CX Basic pKa: 2.65 | CX LogP: 3.39 | CX LogD: 1.96 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.09 |
| 1. (2016) COMPOUNDS AND USES, |
Source(1):
