ID: ALA1383244
Chembl Id: CHEMBL1383244
Cas Number: 1164505-36-5
PubChem CID: 901745
Max Phase: Preclinical
Molecular Formula: C15H16N2O3S
Molecular Weight: 304.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S
Standard InChI: InChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)9-5-7-11-8-6-10-20-11/h5-10H,3-4H2,1-2H3/b7-5+
Standard InChI Key: ZNPAAXBUUDAILM-FNORWQNLSA-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: 304.37 | Molecular Weight (Monoisotopic): 304.0882 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -1.06 |
| 1. PubChem BioAssay data set, |
| 2. Ramisetti SR, Pandey MK, Lee SY, Karelia D, Narayan S, Amin S, Sharma AK.. (2018) Design and synthesis of novel thiobarbituric acid derivatives targeting both wild-type and BRAF-mutated melanoma cells., 143 [PMID:29133035] [10.1016/j.ejmech.2017.11.006] |
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