ID: ALA2286230
Chembl Id: CHEMBL2286230
PubChem CID: 71660292
Max Phase: Preclinical
Molecular Formula: C14H13F3N4OS2
Molecular Weight: 374.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1
Standard InChI: InChI=1S/C14H13F3N4OS2/c1-3-4-23-13-18-9-6-10(8(15)5-11(9)24-13)21-14(22)20(12(16)17)7(2)19-21/h5-6,12H,3-4H2,1-2H3
Standard InChI Key: FVYIJFNOALHYID-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 |
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| Molecular Weight: 374.41 | Molecular Weight (Monoisotopic): 374.0483 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.80 | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -2.25 |
| 1. Zuo Y, Yang SG, Luo YP, Tan Y, Hao GF, Wu QY, Xi Z, Yang GF.. (2013) Design and synthesis of 1-(benzothiazol-5-yl)-1H-1,2,4-triazol-5-ones as protoporphyrinogen oxidase inhibitors., 21 (11): [PMID:23623257] [10.1016/j.bmc.2013.03.056] |
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