| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455053
Max Phase: Preclinical
Molecular Formula: C22H25BrN4O
Molecular Weight: 441.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1
Standard InChI: InChI=1S/C22H25BrN4O/c1-28-22-8-4-17(5-9-22)14-20-16-27(25-24-20)21-10-12-26(13-11-21)15-18-2-6-19(23)7-3-18/h2-9,16,21H,10-15H2,1H3
Standard InChI Key: QFZJNBSAHNUNMZ-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/Bcl-2-binding component 3 27 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.37 | Molecular Weight (Monoisotopic): 440.1212 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.32 | CX LogP: 4.35 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.36 |
References
| 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
Source(1):