| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228480
Max Phase: Preclinical
Molecular Formula: C21H21ClN8OS
Molecular Weight: 468.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN=[N+]=[N-])c1nnc(C)n1-2
Standard InChI: InChI=1S/C21H21ClN8OS/c1-11-12(2)32-21-18(11)19(14-4-6-15(22)7-5-14)26-16(20-28-27-13(3)30(20)21)10-17(31)24-8-9-25-29-23/h4-7,16H,8-10H2,1-3H3,(H,24,31)/t16-/m0/s1
Standard InChI Key: BGBGKWCNRQXMGZ-INIZCTEOSA-N
Associated Targets(Human)
Cereblon/DNA damage-binding protein 1/Bromodomain-containing protein 4 27 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 468.97 | Molecular Weight (Monoisotopic): 468.1248 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.93 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.29 | CX Basic pKa: 4.21 | CX LogP: 3.60 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -1.02 |
References
| 1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ.. (2018) A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation., 61 (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781] |
Source
Source(1):