ID: ALA4474390
Chembl Id: CHEMBL4474390
PubChem CID: 155536926
Max Phase: Preclinical
Molecular Formula: C23H28N4O2
Molecular Weight: 392.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(Cc2cn(C3CCN(Cc4ccc(OC)cc4)CC3)nn2)cc1
Standard InChI: InChI=1S/C23H28N4O2/c1-28-22-7-3-18(4-8-22)15-20-17-27(25-24-20)21-11-13-26(14-12-21)16-19-5-9-23(29-2)10-6-19/h3-10,17,21H,11-16H2,1-2H3
Standard InChI Key: YCGZQZWMOZXPDT-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: 392.50 | Molecular Weight (Monoisotopic): 392.2212 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.31 | CX LogP: 3.42 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.18 |
| 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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