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ID: ALA1490993
Max Phase: Preclinical
Molecular Formula: C16H21N3OS
Molecular Weight: 303.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2
Standard InChI: InChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3
Standard InChI Key: LBUHCSVNJBTURK-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 303.43 | Molecular Weight (Monoisotopic): 303.1405 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):