ID: ALA4453499
Chembl Id: CHEMBL4453499
PubChem CID: 155523340
Max Phase: Preclinical
Molecular Formula: C21H22Br2N4
Molecular Weight: 490.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Brc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1
Standard InChI: InChI=1S/C21H22Br2N4/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14H2
Standard InChI Key: WVCYLVSKQYDSEW-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: 490.24 | Molecular Weight (Monoisotopic): 488.0211 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.32 | CX LogP: 5.27 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.36 |
| 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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