ID: ALA1923251
Chembl Id: CHEMBL1923251
PubChem CID: 57403031
Max Phase: Preclinical
Molecular Formula: C25H27N3O
Molecular Weight: 385.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C/C(=C\c1ccc(N2CCCCC2)cc1)C(=O)NC(c1ccccc1)C1CC1
Standard InChI: InChI=1S/C25H27N3O/c26-18-22(17-19-9-13-23(14-10-19)28-15-5-2-6-16-28)25(29)27-24(21-11-12-21)20-7-3-1-4-8-20/h1,3-4,7-10,13-14,17,21,24H,2,5-6,11-12,15-16H2,(H,27,29)/b22-17+
Standard InChI Key: DURJNLSQUMSRQA-OQKWZONESA-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: Small molecule | 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: 385.51 | Molecular Weight (Monoisotopic): 385.2154 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.72 | CX Basic pKa: 5.05 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.19 |
| 1. Peng Z, Pal A, Han D, Wang S, Maxwell D, Levitzki A, Talpaz M, Donato NJ, Bornmann W.. (2011) Tyrphostin-like compounds with ubiquitin modulatory activity as possible therapeutic agents for multiple myeloma., 19 (23): [PMID:22036213] [10.1016/j.bmc.2011.09.057] |
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