ID: ALA1503659
Max Phase: Preclinical
Molecular Formula: C18H19F3N4O
Molecular Weight: 364.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCN(c2ccc(-c3cccc(NC(=O)C(F)(F)F)c3)nn2)CC1
Standard InChI: InChI=1S/C18H19F3N4O/c1-12-7-9-25(10-8-12)16-6-5-15(23-24-16)13-3-2-4-14(11-13)22-17(26)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,26)
Standard InChI Key: MDJXFGKOTSJICT-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 364.37 | Molecular Weight (Monoisotopic): 364.1511 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 3.60 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -2.10 |
| 1. PubChem BioAssay data set, |
Source(1):
