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ID: ALA1422133
Max Phase: Preclinical
Molecular Formula: C19H22N6O4S
Molecular Weight: 430.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1
Standard InChI: InChI=1S/C19H22N6O4S/c1-2-29-19(28)10-3-5-25(6-4-10)18-12(8-20)11-7-13(30-9-14(26)27)23-16(21)15(11)17(22)24-18/h7,10H,2-6,9H2,1H3,(H2,21,23)(H2,22,24)(H,26,27)
Standard InChI Key: GREDNHREVCFGKQ-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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GALK1 Tbio Galactokinase (959 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 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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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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BLM Tchem Bloom syndrome protein (4248 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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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 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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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 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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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 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)
TGR Thioredoxin glutathione reductase (28579 Activities)
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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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Plasmodium falciparum (966862 Activities)
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recA Protein RecA (2211 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 430.49 | Molecular Weight (Monoisotopic): 430.1423 | AlogP: 1.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 168.45 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 2.50 | CX LogP: 0.90 | CX LogD: -1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):