ID: ALA1906573
Chembl Id: CHEMBL1906573
PubChem CID: 46325631
Max Phase: Preclinical
Molecular Formula: C21H15F2N3O3S2
Molecular Weight: 459.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)cc2sc(NC(=O)c3ccccc3)nc12
Standard InChI: InChI=1S/C21H15F2N3O3S2/c1-12-9-14(26-31(28,29)15-7-8-16(22)17(23)11-15)10-18-19(12)24-21(30-18)25-20(27)13-5-3-2-4-6-13/h2-11,26H,1H3,(H,24,25,27)
Standard InChI Key: MEKHJMDRGYVRNI-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: 459.50 | Molecular Weight (Monoisotopic): 459.0523 | AlogP: 4.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.59 | CX Basic pKa: ┄ | CX LogP: 5.18 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -2.58 |
| 1. PubChem BioAssay data set, |
Source(1):
