| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450385
Max Phase: Preclinical
Molecular Formula: C21H26F3N7O
Molecular Weight: 449.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCC4)c(C(F)(F)F)c3)C2)n1
Standard InChI: InChI=1S/C21H26F3N7O/c1-25-19-26-7-5-18(29-19)31-10-6-16(13-31)28-20(32)27-15-4-3-14(12-30-8-2-9-30)17(11-15)21(22,23)24/h3-5,7,11,16H,2,6,8-10,12-13H2,1H3,(H,25,26,29)(H2,27,28,32)/t16-/m0/s1
Standard InChI Key: JJLDJDOYIRUSGW-INIZCTEOSA-N
Associated Targets(Human)
CDK8/Cyclin C 1054 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: 449.48 | Molecular Weight (Monoisotopic): 449.2151 | AlogP: 3.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: 7.74 | CX LogP: 2.49 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -2.16 |
References
| 1. Bergeron P, Koehler MF, Blackwood EM, Bowman K, Clark K, Firestein R, Kiefer JR, Maskos K, McCleland ML, Orren L, Ramaswamy S, Salphati L, Schmidt S, Schneider EV, Wu J, Beresini M.. (2016) Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8., 7 (6): [PMID:27326333] [10.1021/acsmedchemlett.6b00044] |
Source
Source(1):