ID: ALA2139148
Chembl Id: CHEMBL2139148
PubChem CID: 24793885
Max Phase: Preclinical
Molecular Formula: C22H28N6O2
Molecular Weight: 408.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc(OC)cc3)CC2)cn1
Standard InChI: InChI=1S/C22H28N6O2/c1-3-27-16-17(14-24-27)15-26-12-9-19(10-13-26)28-21(8-11-23-28)25-22(29)18-4-6-20(30-2)7-5-18/h4-8,11,14,16,19H,3,9-10,12-13,15H2,1-2H3,(H,25,29)
Standard InChI Key: ZLNRPZRFLZWWBY-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: 408.51 | Molecular Weight (Monoisotopic): 408.2274 | AlogP: 3.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.58 | CX LogP: 1.96 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -2.22 |
| 1. PubChem BioAssay data set, |
Source(1):
