ID: ALA4453870
Chembl Id: CHEMBL4453870
PubChem CID: 155524285
Max Phase: Preclinical
Molecular Formula: C22H26N4O
Molecular Weight: 362.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1
Standard InChI: InChI=1S/C22H26N4O/c1-27-22-9-7-19(8-10-22)16-25-13-11-21(12-14-25)26-17-20(23-24-26)15-18-5-3-2-4-6-18/h2-10,17,21H,11-16H2,1H3
Standard InChI Key: ZEKMBGQEZDKGIK-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: Unknown | 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: 362.48 | Molecular Weight (Monoisotopic): 362.2107 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.31 | CX LogP: 3.58 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.33 |
| 1. Ramana Murthy AV, Narendar V, Kumar NS, Aparna P, Durga Bhavani AK, Gautier F, Barillé-Nion S, Juin P, Mosset P, Grée R, Levoin N.. (2019) Targeting PUMA/Bcl-xL interaction by new specific compounds to unleash apoptotic process in cancer cells., 162 [PMID:30453244] [10.1016/j.ejmech.2018.10.069] |
Source(1):
