| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281294
Max Phase: Preclinical
Molecular Formula: C45H51N11O9
Molecular Weight: 889.97
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CNCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C45H51N11O9/c1-26-31-23-49-45(52-40(31)55(28-8-3-4-9-28)43(63)38(26)27(2)57)50-34-14-12-29(22-48-34)53-18-20-54(21-19-53)37(60)24-46-16-5-6-17-47-36(59)25-65-33-11-7-10-30-39(33)44(64)56(42(30)62)32-13-15-35(58)51-41(32)61/h7,10-12,14,22-23,28,32,46H,3-6,8-9,13,15-21,24-25H2,1-2H3,(H,47,59)(H,51,58,61)(H,48,49,50,52)
Standard InChI Key: JNYCZFGLJGFFEL-UHFFFAOYSA-N
Associated Targets(Human)
CRBN/BSG 3 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 889.97 | Molecular Weight (Monoisotopic): 889.3871 | AlogP: 2.17 | #Rotatable Bonds: 16 |
| Polar Surface Area: 247.23 | Molecular Species: BASE | HBA: 16 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 8.77 | CX LogP: 1.05 | CX LogD: -0.34 |
| Aromatic Rings: 4 | Heavy Atoms: 65 | QED Weighted: 0.07 | Np Likeness Score: -1.03 |
References
| 1. Wang C, Zhang Y, Wu Y, Xing D.. (2021) Developments of CRBN-based PROTACs as potential therapeutic agents., 225 [PMID:34411892] [10.1016/j.ejmech.2021.113749] |
Source
Source(1):