| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748640
Max Phase: Preclinical
Molecular Formula: C48H54Cl2N8O10
Molecular Weight: 973.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
Standard InChI: InChI=1S/C48H54Cl2N8O10/c1-64-39-26-37(33(49)24-34(39)50)54-45-30(27-51)28-52-36-25-41(40(65-2)23-32(36)45)68-20-8-14-57-17-15-56(16-18-57)13-5-3-4-6-19-66-21-22-67-29-43(60)53-35-10-7-9-31-44(35)48(63)58(47(31)62)38-11-12-42(59)55-46(38)61/h7,9-10,23-26,28,38H,3-6,8,11-22,29H2,1-2H3,(H,52,54)(H,53,60)(H,55,59,61)
Standard InChI Key: OHGOKRHLLKPKJK-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: 973.91 | Molecular Weight (Monoisotopic): 972.3340 | AlogP: 6.19 | #Rotatable Bonds: 23 |
| Polar Surface Area: 213.99 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 8.37 | CX LogP: 5.06 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 68 | QED Weighted: 0.06 | Np Likeness Score: -1.01 |
References
| 1. Kargbo RB.. (2020) Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer., 11 (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587] |
Source
Source(1):