| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4534124
Max Phase: Preclinical
Molecular Formula: C31H34Cl2F3N7O5
Molecular Weight: 598.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H33Cl2N7O3.C2HF3O2/c1-37(2)13-5-10-25(39)33-21-7-3-6-19(16-21)18-38-14-11-20(12-15-38)34-29(41)27-24(17-32-36-27)35-28(40)26-22(30)8-4-9-23(26)31;3-2(4,5)1(6)7/h3-10,16-17,20H,11-15,18H2,1-2H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40);(H,6,7)/b10-5+;
Standard InChI Key: YGYRFKPADNOZGF-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 |
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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: 598.54 | Molecular Weight (Monoisotopic): 597.2022 | AlogP: 4.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 122.46 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.75 | CX Basic pKa: 8.80 | CX LogP: 4.15 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -1.55 |
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):