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ID: ALA3188963
Max Phase: Preclinical
Molecular Formula: C28H20F3N3
Molecular Weight: 455.48
Molecule Type: Small molecule
Associated Items:
ID: ALA3188963
Max Phase: Preclinical
Molecular Formula: C28H20F3N3
Molecular Weight: 455.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccccc1-c1cc2ccccc2c(NCc2ccc(-c3cccnc3)cc2)n1
Standard InChI: InChI=1S/C28H20F3N3/c29-28(30,31)25-10-4-3-9-24(25)26-16-21-6-1-2-8-23(21)27(34-26)33-17-19-11-13-20(14-12-19)22-7-5-15-32-18-22/h1-16,18H,17H2,(H,33,34)
Standard InChI Key: HWQJCIGXTXZWLY-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 455.48 | Molecular Weight (Monoisotopic): 455.1609 | AlogP: 7.59 | #Rotatable Bonds: 5 |
Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 5.66 | CX LogP: 6.88 | CX LogD: 6.87 |
Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.03 |
1. PubChem BioAssay data set, |
Source(1):