ID: ALA4224757
Chembl Id: CHEMBL4224757
PubChem CID: 145971034
Max Phase: Preclinical
Molecular Formula: C21H28BrN5O2
Molecular Weight: 462.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1
Standard InChI: InChI=1S/C21H28BrN5O2/c1-3-29-17-10-8-16(9-11-17)25-21-24-14-18(22)19(26-21)23-12-5-13-27(2)20(28)15-6-4-7-15/h8-11,14-15H,3-7,12-13H2,1-2H3,(H2,23,24,25,26)
Standard InChI Key: PVQVFVACJIWZEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 462.39 | Molecular Weight (Monoisotopic): 461.1426 | AlogP: 4.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.86 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
| 1. Crew AP, Raina K, Dong H, Qian Y, Wang J, Vigil D, Serebrenik YV, Hamman BD, Morgan A, Ferraro C, Siu K, Neklesa TK, Winkler JD, Coleman KG, Crews CM.. (2018) Identification and Characterization of Von Hippel-Lindau-Recruiting Proteolysis Targeting Chimeras (PROTACs) of TANK-Binding Kinase 1., 61 (2): [PMID:28692295] [10.1021/acs.jmedchem.7b00635] |
Source(1):
