ID: ALA4437995
Chembl Id: CHEMBL4437995
PubChem CID: 155513123
Max Phase: Preclinical
Molecular Formula: C21H22BrN5O2
Molecular Weight: 456.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccccc1CN1CCC(n2cc(Cc3ccc(Br)cc3)nn2)CC1
Standard InChI: InChI=1S/C21H22BrN5O2/c22-18-7-5-16(6-8-18)13-19-15-26(24-23-19)20-9-11-25(12-10-20)14-17-3-1-2-4-21(17)27(28)29/h1-8,15,20H,9-14H2
Standard InChI Key: SALIYFVQASDPKA-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: 456.34 | Molecular Weight (Monoisotopic): 455.0957 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.64 | CX LogP: 4.45 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.74 |
| 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] |
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