| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3401551
Max Phase: Preclinical
Molecular Formula: C36H49N9O2
Molecular Weight: 639.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCN2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
Standard InChI: InChI=1S/C36H49N9O2/c1-25-9-13-27(14-10-25)44-31(23-29(40-44)35(3,4)5)38-33(46)37-17-18-42-19-21-43(22-20-42)34(47)39-32-24-30(36(6,7)8)41-45(32)28-15-11-26(2)12-16-28/h9-16,23-24H,17-22H2,1-8H3,(H,39,47)(H2,37,38,46)
Standard InChI Key: DWTWTHMDBSOYDZ-UHFFFAOYSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 639.85 | Molecular Weight (Monoisotopic): 639.4009 | AlogP: 6.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 112.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 6.10 | CX LogP: 7.34 | CX LogD: 7.32 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.22 | Np Likeness Score: -1.54 |
References
| 1. Cusack KP, Wang Y, Hoemann MZ, Marjanovic J, Heym RG, Vasudevan A.. (2015) Design strategies to address kinetics of drug binding and residence time., 25 (10): [PMID:25782745] [10.1016/j.bmcl.2015.02.027] |
Source
Source(1):