ID: ALA1383824
Chembl Id: CHEMBL1383824
PubChem CID: 1391250
Max Phase: Preclinical
Molecular Formula: C12H9N3OS2
Molecular Weight: 275.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1
Standard InChI: InChI=1S/C12H9N3OS2/c13-11-15(10(16)7-17-11)12-14-9(6-18-12)8-4-2-1-3-5-8/h1-6,13H,7H2
Standard InChI Key: MGUQDEVACYUXKA-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: 275.36 | Molecular Weight (Monoisotopic): 275.0187 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -1.56 |
| 1. PubChem BioAssay data set, |
| 2. Liu H, Lieberzeit Z, Anthonsen T. (2000) Synthesis and Fungicidal Activity of 2-Imino-3-(4-arylthiazol-2-yl)-thiazolidin-4-ones and Their 5-Arylidene Derivatives, 5 (9): [10.3390/50901055] |
Source(2):
