| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530961
Max Phase: Preclinical
Molecular Formula: C30H34F3N7O7S
Molecular Weight: 579.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3ccccc3)CC2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H33N7O5S.C2HF3O2/c1-34(2)15-7-12-25(36)30-22-10-6-11-23(18-22)41(39,40)35-16-13-21(14-17-35)31-28(38)26-24(19-29-33-26)32-27(37)20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-12,18-19,21H,13-17H2,1-2H3,(H,29,33)(H,30,36)(H,31,38)(H,32,37);(H,6,7)/b12-7+;
Standard InChI Key: IABKCHYRWFEIDG-RRAJOLSVSA-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: 579.68 | Molecular Weight (Monoisotopic): 579.2264 | AlogP: 2.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.60 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.77 | CX Basic pKa: 8.80 | CX LogP: 2.06 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -1.71 |
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):