ID: ALA1895913
Chembl Id: CHEMBL1895913
Cas Number: 219714-96-2
PubChem CID: 11784975
Product Number: P124365M
Max Phase: Preclinical
Molecular Formula: C16H14F5N5O5S
Molecular Weight: 483.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
Standard InChI: InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
Standard InChI Key: SYJGKVOENHZYMQ-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 483.38 | Molecular Weight (Monoisotopic): 483.0636 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.55 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -1.42 |
| 1. PubChem BioAssay data set, |
| 2. Johnson TC, Martin TP, Mann RK, Pobanz MA.. (2009) Penoxsulam--structure-activity relationships of triazolopyrimidine sulfonamides., 17 (12): [PMID:19464188] [10.1016/j.bmc.2009.02.010] |
| 3. PubChem BioAssay data set, |
Source(2):
