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ID: ALA2144705
Max Phase: Preclinical
Molecular Formula: C14H14F3N3O3
Molecular Weight: 329.28
Molecule Type: Small molecule
Associated Items:
ID: ALA2144705
Max Phase: Preclinical
Molecular Formula: C14H14F3N3O3
Molecular Weight: 329.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O
Standard InChI: InChI=1S/C14H14F3N3O3/c1-2-7-19-12(21)8-11(18)20(13(19)22)9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8H,2,7,18H2,1H3
Standard InChI Key: BZXDLIDFOJFXDW-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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 329.28 | Molecular Weight (Monoisotopic): 329.0987 | AlogP: 1.89 | #Rotatable Bonds: 4 |
Polar Surface Area: 79.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.36 |
1. PubChem BioAssay data set, |
Source(1):