| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA457177
Max Phase: Preclinical
Molecular Formula: C17H18F2N4O3
Molecular Weight: 364.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CC[C@H](O)CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
Standard InChI: InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-
Standard InChI Key: IZIPWCFRXVNDNX-MGCOHNPYSA-N
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Spiral organ of cochlea (15 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: Small molecule | 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: 364.35 | Molecular Weight (Monoisotopic): 364.1347 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 0.01 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.42 |
References
| 1. Wyatt PG, Woodhead AJ, Berdini V, Boulstridge JA, Carr MG, Cross DM, Davis DJ, Devine LA, Early TR, Feltell RE, Lewis EJ, McMenamin RL, Navarro EF, O'Brien MA, O'Reilly M, Reule M, Saxty G, Seavers LC, Smith DM, Squires MS, Trewartha G, Walker MT, Woolford AJ.. (2008) Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a novel cyclin dependent kinase inhibitor using fragment-based X-ray crystallography and structure based drug design., 51 (16): [PMID:18656911] [10.1021/jm800382h] |
| 2. Hazlitt RA, Teitz T, Bonga JD, Fang J, Diao S, Iconaru L, Yang L, Goktug AN, Currier DG, Chen T, Rankovic Z, Min J, Zuo J.. (2018) Development of Second-Generation CDK2 Inhibitors for the Prevention of Cisplatin-Induced Hearing Loss., 61 (17): [PMID:30091915] [10.1021/acs.jmedchem.8b00669] |
Source
Source(1):