| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464758
Max Phase: Preclinical
Molecular Formula: C32H38F3N7O9S
Molecular Weight: 639.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H37N7O7S.C2HF3O2/c1-36(2)15-7-12-26(38)32-21-8-5-9-22(18-21)45(41,42)37-16-13-20(14-17-37)33-30(40)28-23(19-31-35-28)34-29(39)27-24(43-3)10-6-11-25(27)44-4;3-2(4,5)1(6)7/h5-12,18-20H,13-17H2,1-4H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b12-7+;
Standard InChI Key: HFDIDYBEUWMXSL-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: 639.74 | Molecular Weight (Monoisotopic): 639.2475 | AlogP: 2.32 | #Rotatable Bonds: 12 |
| Polar Surface Area: 175.06 | Molecular Species: BASE | 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: 8.80 | CX LogP: 1.74 | CX LogD: 0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.22 | Np Likeness Score: -1.52 |
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):