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ID: ALA1565820
Max Phase: Preclinical
Molecular Formula: C13H19N3S2
Molecular Weight: 281.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(S)nnc1-c1csc(CCC)c1
Standard InChI: InChI=1S/C13H19N3S2/c1-3-5-7-16-12(14-15-13(16)17)10-8-11(6-4-2)18-9-10/h8-9H,3-7H2,1-2H3,(H,15,17)
Standard InChI Key: NSQOMZQFSFJLBA-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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PYK Pyruvate kinase (6726 Activities)
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CAPN2 Calpain 2 (1172 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 281.45 | Molecular Weight (Monoisotopic): 281.1020 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.13 | CX Basic pKa: 1.35 | CX LogP: 4.56 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):