| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4522598
Max Phase: Preclinical
Molecular Formula: C30H32Cl2F3N7O7S
Molecular Weight: 648.57
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)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H31Cl2N7O5S.C2HF3O2/c1-36(2)13-5-10-24(38)32-19-6-3-7-20(16-19)43(41,42)37-14-11-18(12-15-37)33-28(40)26-23(17-31-35-26)34-27(39)25-21(29)8-4-9-22(25)30;3-2(4,5)1(6)7/h3-10,16-18H,11-15H2,1-2H3,(H,31,35)(H,32,38)(H,33,40)(H,34,39);(H,6,7)/b10-5+;
Standard InChI Key: WFHAWMZQFFZNGT-OAZHBLANSA-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 |
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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 |
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CDK16 Tchem Serine/threonine-protein kinase PCTAIRE-1 (829 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 648.57 | Molecular Weight (Monoisotopic): 647.1484 | AlogP: 3.61 | #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: 10.75 | CX Basic pKa: 8.80 | CX LogP: 3.26 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -1.76 |
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):