| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3561575
Max Phase: Preclinical
Molecular Formula: C22H24F6N6O5
Molecular Weight: 338.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H22N6O.2C2HF3O2/c1-12-5-4-6-13(11-12)22-16-15-14(7-10-20-17(15)25)23-18(24-16)21-9-3-2-8-19;2*3-2(4,5)1(6)7/h4-7,10-11H,2-3,8-9,19H2,1H3,(H,20,25)(H2,21,22,23,24);2*(H,6,7)
Standard InChI Key: XGOMZWRFRPWLGM-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: 338.42 | Molecular Weight (Monoisotopic): 338.1855 | AlogP: 2.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.72 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 10.20 | CX LogP: 3.32 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):