| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544087
Max Phase: Preclinical
Molecular Formula: C30H33F3N6O10S
Molecular Weight: 612.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(OC)cc(OC)cc3OC)CC2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H32N6O8S.C2HF3O2/c1-5-24(35)30-18-7-6-8-20(13-18)43(38,39)34-11-9-17(10-12-34)31-28(37)26-21(16-29-33-26)32-27(36)25-22(41-3)14-19(40-2)15-23(25)42-4;3-2(4,5)1(6)7/h5-8,13-17H,1,9-12H2,2-4H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)
Standard InChI Key: NAJGJFMDFKHOQE-UHFFFAOYSA-N
Associated Targets(Human)
CDK14 Tchem Cyclin-dependent kinase 14/Cyclin-Y (136 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK14 Tchem Serine/threonine-protein kinase PFTAIRE-1 (331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 612.67 | Molecular Weight (Monoisotopic): 612.2002 | AlogP: 2.40 | #Rotatable Bonds: 11 |
| Polar Surface Area: 181.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 0.01 | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -1.43 |
References
| 1. Ferguson FM, Doctor ZM, Ficarro SB, Marto JA, Kim ND, Sim T, Gray NS.. (2019) Synthesis and structure activity relationships of a series of 4-amino-1H-pyrazoles as covalent inhibitors of CDK14., 29 (15): [PMID:31175010] [10.1016/j.bmcl.2019.05.024] |
Source
Source(1):