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ID: ALA1426692
Max Phase: Preclinical
Molecular Formula: C16H18N6O2S
Molecular Weight: 358.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc(SCC(=O)O)cc12
Standard InChI: InChI=1S/C16H18N6O2S/c17-7-10-9-6-11(25-8-12(23)24)20-14(18)13(9)15(19)21-16(10)22-4-2-1-3-5-22/h6H,1-5,8H2,(H2,18,20)(H2,19,21)(H,23,24)
Standard InChI Key: BGYDUWHYSPAIGF-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
GALK1 Tbio Galactokinase (959 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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PPP1CA Tchem Serine/threonine protein phosphatase PP1-alpha catalytic subunit (133 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PPP5C Serine/threonine-protein phosphatase (127 Activities)
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VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
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SAE1 Tbio SUMO-activating enzyme (861 Activities)
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SENP7 Tchem Sentrin-specific protease 7 (1073 Activities)
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SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HEK293 (82097 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GMNN Tbio Geminin (128009 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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Plasmodium falciparum (966862 Activities)
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recA Protein RecA (2211 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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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fba Fructose-bisphosphate aldolase (188 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: 358.43 | Molecular Weight (Monoisotopic): 358.1212 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.15 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.50 | CX Basic pKa: 3.25 | CX LogP: 1.17 | CX LogD: -1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):