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ID: ALA1382853
Max Phase: Preclinical
Molecular Formula: C23H27N3O4
Molecular Weight: 409.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C23H27N3O4/c1-3-26(4-2)13-11-25-23(30)18-10-9-17-19(20(18)24-12-14-27)22(29)16-8-6-5-7-15(16)21(17)28/h5-10,24,27H,3-4,11-14H2,1-2H3,(H,25,30)
Standard InChI Key: AQTIOANXHLOZDH-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
microRNA 21 (64692 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 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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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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UHRF1 Tbio E3 ubiquitin-protein ligase UHRF1 (160 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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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ska Streptokinase A (5805 Activities)
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recA Protein RecA (2211 Activities)
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Plasmodium falciparum (966862 Activities)
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dnaB Replicative DNA helicase (4206 Activities)
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INS1 (2867 Activities)
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Luciferin 4-monooxygenase (66902 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: 409.49 | Molecular Weight (Monoisotopic): 409.2002 | AlogP: 1.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 7.64 | CX LogP: 2.16 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):