ID: ALA1901685
Chembl Id: CHEMBL1901685
PubChem CID: 23640953
Max Phase: Preclinical
Molecular Formula: C20H22FN3O3S
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC1CC1)c1onc(CSc2ccc(F)cc2)c1C(=O)NCC1CC1
Standard InChI: InChI=1S/C20H22FN3O3S/c21-14-5-7-15(8-6-14)28-11-16-17(19(25)22-9-12-1-2-12)18(27-24-16)20(26)23-10-13-3-4-13/h5-8,12-13H,1-4,9-11H2,(H,22,25)(H,23,26)
Standard InChI Key: KKNSTBYIEATOJR-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: 403.48 | Molecular Weight (Monoisotopic): 403.1366 | AlogP: 3.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.58 | CX Basic pKa: ┄ | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
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