| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644145
Max Phase: Preclinical
Molecular Formula: C43H46ClN13O7S
Molecular Weight: 924.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCc3cn(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)CC2)n1
Standard InChI: InChI=1S/C43H46ClN13O7S/c1-25-6-3-9-29(44)38(25)51-40(61)32-23-46-43(65-32)49-33-22-34(48-26(2)47-33)54-15-17-55(18-16-54)36(59)11-4-7-27-24-56(53-52-27)19-21-64-20-14-45-30-10-5-8-28-37(30)42(63)57(41(28)62)31-12-13-35(58)50-39(31)60/h3,5-6,8-10,22-24,31,45H,4,7,11-21H2,1-2H3,(H,51,61)(H,50,58,60)(H,46,47,48,49)
Standard InChI Key: VCNRYEXPDDIZFJ-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/BCR/ABL 220 Activities
Molecule Features
| 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 |
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: 924.44 | Molecular Weight (Monoisotopic): 923.3052 | AlogP: 3.99 | #Rotatable Bonds: 17 |
| Polar Surface Area: 238.87 | Molecular Species: BASE | HBA: 17 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.49 | CX Basic pKa: 10.16 | CX LogP: 4.20 | CX LogD: 4.12 |
| Aromatic Rings: 5 | Heavy Atoms: 65 | QED Weighted: 0.08 | Np Likeness Score: -1.79 |
References
| 1. Yang Y, Gao H, Sun X, Sun Y, Qiu Y, Weng Q, Rao Y.. (2020) Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects., 63 (15): [PMID:32657579] [10.1021/acs.jmedchem.0c00967] |
Source
Source(1):