| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4749239
Max Phase: Preclinical
Molecular Formula: C37H32N6O10
Molecular Weight: 720.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
Standard InChI: InChI=1S/C37H32N6O10/c44-25-16-27(46)33(34-32(25)26(45)17-28(53-34)20-8-3-1-4-9-20)52-19-21-18-42(41-40-21)15-6-2-5-12-29(47)38-23-11-7-10-22-31(23)37(51)43(36(22)50)24-13-14-30(48)39-35(24)49/h1,3-4,7-11,16-18,24,44,46H,2,5-6,12-15,19H2,(H,38,47)(H,39,48,49)
Standard InChI Key: FZWCKJRHXYMBSF-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/CDK9 113 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: 720.70 | Molecular Weight (Monoisotopic): 720.2180 | AlogP: 3.64 | #Rotatable Bonds: 12 |
| Polar Surface Area: 223.26 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.06 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.22 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.11 | Np Likeness Score: -0.31 |
References
| 1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J. (2020) Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update., 63 (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744] |
Source
Source(1):