| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646447
Max Phase: Preclinical
Molecular Formula: C20H20N6O3S
Molecular Weight: 424.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
Standard InChI: InChI=1S/C20H20N6O3S/c1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-21-20(23-18(17)25)22-13-8-10-14(11-9-13)24-30(3,28)29/h4-12,24H,1-3H3,(H,21,22,23)
Standard InChI Key: CAIZEMRPVOVGGT-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase DCLK1 1025 Activities
Mitogen-activated protein kinase 7 929 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 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: 424.49 | Molecular Weight (Monoisotopic): 424.1318 | AlogP: 2.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: 3.82 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.20 |
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):