| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4437286
Max Phase: Preclinical
Molecular Formula: C21H22BrN5O2
Molecular Weight: 456.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)c1
Standard InChI: InChI=1S/C21H22BrN5O2/c22-18-6-4-16(5-7-18)12-19-15-26(24-23-19)20-8-10-25(11-9-20)14-17-2-1-3-21(13-17)27(28)29/h1-7,13,15,20H,8-12,14H2
Standard InChI Key: AGPHPFAUCHBPIG-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: 456.34 | Molecular Weight (Monoisotopic): 455.0957 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.65 | CX LogP: 4.45 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.86 |
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):