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ID: ALA3197782
Max Phase: Preclinical
Molecular Formula: C16H20N4S
Molecular Weight: 300.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
Standard InChI: InChI=1S/C16H20N4S/c1-12-7-5-6-10-14(12)11-17-20-15(18-19-16(20)21)13-8-3-2-4-9-13/h5-7,10-11,13H,2-4,8-9H2,1H3,(H,19,21)/b17-11+
Standard InChI Key: LASITQBYGMVJNV-GZTJUZNOSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
HepG2 (196354 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 300.43 | Molecular Weight (Monoisotopic): 300.1409 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: 0.95 | CX LogP: 3.89 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):