ID: ALA2143420
Chembl Id: CHEMBL2143420
PubChem CID: 53364529
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc(-n4cccc4)cc3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C25H24N4O2/c1-19-18-24(22-6-2-3-7-23(22)26-19)28-14-16-29(17-15-28)25(30)31-21-10-8-20(9-11-21)27-12-4-5-13-27/h2-13,18H,14-17H2,1H3
Standard InChI Key: ATPYKVOLFHUNSC-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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 4.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.60 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.68 | CX LogP: 4.68 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
Source(1):
