| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3560310
Max Phase: Preclinical
Molecular Formula: C21H21F6N7O6
Molecular Weight: 353.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H19N7O2.2C2HF3O2/c18-6-2-7-21-17-23-12-5-8-20-16(26)13(12)15(24-17)22-11-4-1-3-10(9-11)14(19)25;2*3-2(4,5)1(6)7/h1,3-5,8-9H,2,6-7,18H2,(H2,19,25)(H,20,26)(H2,21,22,23,24);2*(H,6,7)
Standard InChI Key: JJHQMDWQVKKXJN-UHFFFAOYSA-N
Associated Targets(non-human)
Calcium-dependent protein kinase 1 793 Activities
Calcium-dependent protein kinase 4 464 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: 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 |
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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: 353.39 | Molecular Weight (Monoisotopic): 353.1600 | AlogP: 0.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 151.81 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 9.82 | CX LogP: 1.23 | CX LogD: -1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):