| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273209
Max Phase: Preclinical
Molecular Formula: C36H30N6O10
Molecular Weight: 706.67
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(Oc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C36H30N6O10/c43-23-16-25(45)32(33-31(23)24(44)17-26(51-33)19-8-3-1-4-9-19)52-29-18-41(40-39-29)15-6-2-5-12-27(46)37-21-11-7-10-20-30(21)36(50)42(35(20)49)22-13-14-28(47)38-34(22)48/h1,3-4,7-11,16-18,22,43,45H,2,5-6,12-15H2,(H,37,46)(H,38,47,48)
Standard InChI Key: SWEBREOPLSSRRO-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/CDK9 113 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: 706.67 | Molecular Weight (Monoisotopic): 706.2023 | AlogP: 3.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 223.26 | Molecular Species: ACID | HBA: 13 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.53 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 2.46 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: -0.14 |
References
| 1. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(1):