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ID: ALA1994214
Max Phase: Preclinical
Molecular Formula: C21H27F3N4
Molecular Weight: 392.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1nc(C)c(C=CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCC)n1
Standard InChI: InChI=1S/C21H27F3N4/c1-6-25-18-17(14(3)27-19(28-18)26-7-2)12-13-20(4,5)15-8-10-16(11-9-15)21(22,23)24/h8-13H,6-7H2,1-5H3,(H2,25,26,27,28)
Standard InChI Key: GALJJIOKQTWZKF-UHFFFAOYSA-N
Associated Targets(Human)
CaM kinase II gamma 1752 Activities
Protein kinase C delta 2953 Activities
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Tyrosine-protein kinase receptor FLT3 13481 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
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Mechanisms of Action
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Properties
| Molecular Weight: 392.47 | Molecular Weight (Monoisotopic): 392.2188 | AlogP: 5.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.76 | CX LogP: 5.28 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -0.59 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):