ID: ALA4520259
Chembl Id: CHEMBL4520259
PubChem CID: 155542273
Max Phase: Preclinical
Molecular Formula: C22H23BrN4O2
Molecular Weight: 455.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
Standard InChI: InChI=1S/C22H23BrN4O2/c23-19-7-3-16(4-8-19)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-1-5-18(6-2-17)22(28)29/h1-8,15,21H,9-14H2,(H,28,29)
Standard InChI Key: DZOJNJQPNQGKRV-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: 455.36 | Molecular Weight (Monoisotopic): 454.1004 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.25 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.61 | CX LogP: 1.44 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.27 |
| 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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