ID: ALA1385897
Chembl Id: CHEMBL1385897
PubChem CID: 1330757
Max Phase: Preclinical
Molecular Formula: C16H13FN6O2S
Molecular Weight: 372.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1
Standard InChI: InChI=1S/C16H13FN6O2S/c17-12-3-1-2-4-13(12)19-14(24)9-26-16-20-21-22-23(16)11-7-5-10(6-8-11)15(18)25/h1-8H,9H2,(H2,18,25)(H,19,24)
Standard InChI Key: GXRLWAAFJNSHHQ-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: 372.39 | Molecular Weight (Monoisotopic): 372.0805 | AlogP: 1.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.66 | CX Basic pKa: ┄ | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -3.11 |
| 1. PubChem BioAssay data set, |
Source(1):
