| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645722
Max Phase: Preclinical
Molecular Formula: C28H32F3N7O2
Molecular Weight: 555.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
Standard InChI: InChI=1S/C28H32F3N7O2/c1-18(2)40-24-15-19(37-13-11-35(3)12-14-37)9-10-21(24)33-27-32-16-23-25(34-27)36(4)22-8-6-5-7-20(22)26(39)38(23)17-28(29,30)31/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34)
Standard InChI Key: PUMZJGVJCHIMFM-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase DCLK1 1025 Activities
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: 555.61 | Molecular Weight (Monoisotopic): 555.2570 | AlogP: 5.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 4.94 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.45 | Np Likeness Score: -1.41 |
References
| 1. Ferguson FM, Liu Y, Harshbarger W, Huang L, Wang J, Deng X, Capuzzi SJ, Muratov EN, Tropsha A, Muthuswamy S, Westover KD, Gray NS.. (2020) Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold., 63 (14): [PMID:32530623] [10.1021/acs.jmedchem.0c00596] |
Source
Source(1):