| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561846
Max Phase: Preclinical
Molecular Formula: C23H24F6N6O5
Molecular Weight: 350.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C19H22N6O.2C2HF3O2/c1-12-4-2-5-13(10-12)22-17-16-15(7-9-21-18(16)26)24-19(25-17)23-14-6-3-8-20-11-14;2*3-2(4,5)1(6)7/h2,4-5,7,9-10,14,20H,3,6,8,11H2,1H3,(H,21,26)(H2,22,23,24,25);2*(H,6,7)/t14-;;/m1../s1
Standard InChI Key: HWXBWVHPKLHBRZ-FMOMHUKBSA-N
Associated Targets(non-human)
Calcium-dependent protein kinase 1 793 Activities
Calcium-dependent protein kinase 4 464 Activities
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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: 350.43 | Molecular Weight (Monoisotopic): 350.1855 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.73 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 9.39 | CX LogP: 3.73 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):