| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561335
Max Phase: Preclinical
Molecular Formula: C21H21F6N7O7S
Molecular Weight: 401.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H19N7O3S.2C2HF3O2/c18-28(26,27)12-3-1-2-10(8-12)21-15-14-13(5-7-20-16(14)25)23-17(24-15)22-11-4-6-19-9-11;2*3-2(4,5)1(6)7/h1-3,5,7-8,11,19H,4,6,9H2,(H,20,25)(H2,18,26,27)(H2,21,22,23,24);2*(H,6,7)/t11-;;/m1../s1
Standard InChI Key: SMVVUMQRSGWLFR-NVJADKKVSA-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: 401.45 | Molecular Weight (Monoisotopic): 401.1270 | AlogP: 0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 154.89 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.55 | CX Basic pKa: 9.95 | CX LogP: 0.72 | CX LogD: -1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):