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ID: ALA1334670
Max Phase: Preclinical
Molecular Formula: C27H24N4O6
Molecular Weight: 500.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
Standard InChI: InChI=1S/C27H24N4O6/c32-21(33)8-3-9-28-18-15-19(30-10-12-31(13-11-30)27(35)20-7-4-14-36-20)24-23-22(18)25(34)16-5-1-2-6-17(16)26(23)37-29-24/h1-2,4-7,14-15,28H,3,8-13H2,(H,32,33)
Standard InChI Key: NNRNOBWREPANOV-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 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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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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PLEC Tbio Plectin (458 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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XIAP Tchem Inhibitor of apoptosis protein 3 (3673 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 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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HepG2 (196354 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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ATXN2 Tbio Ataxin-2 (54410 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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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 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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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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FGB Tbio Fibrinogen beta chain (74 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ALDOA Fructose-bisphosphate aldolase A (247 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ska Streptokinase A (5805 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Large T antigen (1457 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 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: 500.51 | Molecular Weight (Monoisotopic): 500.1696 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.12 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.46 | CX Basic pKa: 2.50 | CX LogP: 2.85 | CX LogD: 0.14 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):