ID: ALA1303840
Chembl Id: CHEMBL1303840
PubChem CID: 2816876
Max Phase: Preclinical
Molecular Formula: C16H12FN3OS
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1n(Cc2ccc(F)cc2)nc2n1-c1ccccc1SC2
Standard InChI: InChI=1S/C16H12FN3OS/c17-12-7-5-11(6-8-12)9-19-16(21)20-13-3-1-2-4-14(13)22-10-15(20)18-19/h1-8H,9-10H2
Standard InChI Key: LLYBAAWTZPTLKR-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: 313.36 | Molecular Weight (Monoisotopic): 313.0685 | AlogP: 2.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.82 |
| 1. PubChem BioAssay data set, |
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