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ID: ALA2003405
Max Phase: Preclinical
Molecular Formula: C21H20F3N3O
Molecular Weight: 387.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)c1ccc(NCc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C21H20F3N3O/c1-2-3-19(28)14-6-10-18(11-7-14)25-12-16-13-26-27-20(16)15-4-8-17(9-5-15)21(22,23)24/h4-11,13,25H,2-3,12H2,1H3,(H,26,27)
Standard InChI Key: NTMHUKHTTYWAIC-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase FRK 2284 Activities
CaM kinase II gamma 1752 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase II delta 2813 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
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Properties
| Molecular Weight: 387.41 | Molecular Weight (Monoisotopic): 387.1558 | AlogP: 5.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.82 | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):