ID: ALA2288818
Chembl Id: CHEMBL2288818
PubChem CID: 67840495
Max Phase: Preclinical
Molecular Formula: C21H20N2OS
Molecular Weight: 348.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1
Standard InChI: InChI=1S/C21H20N2OS/c1-14-13-23(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)25-20/h4-12H,13H2,1-3H3
Standard InChI Key: BVTGQXHJDPSMEN-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: 348.47 | Molecular Weight (Monoisotopic): 348.1296 | AlogP: 4.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 1.46 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.70 |
| 1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y. (2000) Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives, 25 (2): [10.1584/jpestics.25.107] |
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