ID: ALA3937915
Chembl Id: CHEMBL3937915
PubChem CID: 122670058
Max Phase: Preclinical
Molecular Formula: C25H23FN6O2
Molecular Weight: 458.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)C1CC1c1nnn[nH]1
Standard InChI: InChI=1S/C25H23FN6O2/c1-34-22-10-15(12-27-23(22)24(33)18-11-19(18)25-28-30-31-29-25)32(13-14-6-7-14)21-9-8-20(26)16-4-2-3-5-17(16)21/h2-5,8-10,12,14,18-19H,6-7,11,13H2,1H3,(H,28,29,30,31)
Standard InChI Key: XBTJJQLMGXOEIS-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: 458.50 | Molecular Weight (Monoisotopic): 458.1867 | AlogP: 4.43 | #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: 3.53 | CX LogD: 2.10 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.26 |
| 1. (2016) COMPOUNDS AND USES, |
Source(1):
