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ID: ALA1519313
Max Phase: Preclinical
Molecular Formula: C21H21N3O7
Molecular Weight: 427.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(O)=C([N+](=O)[O-])C6=NC4C1C2CC35
Standard InChI: InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,28H,2-5,7-8H2,(H,26,27)
Standard InChI Key: XUFZCDNDAPCEKP-UHFFFAOYSA-N
Associated Targets(Human)
THRB Tclin Thyroid hormone receptor beta-1 (7926 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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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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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PPP5C Serine/threonine-protein phosphatase (127 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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PPP1CA Tchem Serine/threonine protein phosphatase PP1-alpha catalytic subunit (133 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 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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CBX1 Tbio Chromobox protein homolog 1 (92434 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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HepG2 (196354 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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SN12C (47755 Activities)
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MDA-N (28205 Activities)
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NCI-H23 (49055 Activities)
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ACHN (49357 Activities)
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UO-31 (46270 Activities)
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HOP-92 (41141 Activities)
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HL-60 (67320 Activities)
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DU-145 (51482 Activities)
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SF-539 (44845 Activities)
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Malme-3M (44254 Activities)
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SK-MEL-5 (47095 Activities)
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A498 (42825 Activities)
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K562 (73714 Activities)
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OVCAR-3 (48710 Activities)
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MOLT-4 (49676 Activities)
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HOP-62 (47048 Activities)
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NCI/ADR-RES (33767 Activities)
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U-251 (51189 Activities)
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OVCAR-8 (47708 Activities)
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OVCAR-5 (45555 Activities)
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MDA-MB-231 (73002 Activities)
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SNB-19 (46794 Activities)
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TK-10 (45540 Activities)
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SW-620 (52400 Activities)
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KM12 (47707 Activities)
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NCI-H522 (44358 Activities)
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M14 (47487 Activities)
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NCI-H322M (45589 Activities)
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RPMI-8226 (44974 Activities)
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LOX IMVI (44321 Activities)
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OVCAR-4 (44535 Activities)
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BT-549 (31254 Activities)
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SK-MEL-2 (46422 Activities)
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A549 (127892 Activities)
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HCC 2998 (41480 Activities)
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SNB-75 (44215 Activities)
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HCT-15 (51914 Activities)
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HCT-116 (91556 Activities)
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SF-268 (49410 Activities)
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EKVX (44102 Activities)
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PC-3 (62116 Activities)
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MCF7 (126967 Activities)
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SK-OV-3 (52876 Activities)
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NCI-H460 (60772 Activities)
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T47D (39041 Activities)
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CAKI-1 (44928 Activities)
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UACC-62 (47335 Activities)
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MDA-MB-435 (38290 Activities)
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IGROV-1 (47897 Activities)
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SF-295 (48000 Activities)
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Hs-578T (29457 Activities)
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786-0 (47912 Activities)
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UACC-257 (46019 Activities)
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CCRF-CEM (65223 Activities)
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NCI-H226 (44470 Activities)
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HT-29 (80576 Activities)
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SK-MEL-28 (48833 Activities)
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RXF 393 (41971 Activities)
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COLO 205 (50209 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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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 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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ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
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Plasmodium falciparum (966862 Activities)
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dnaB Replicative DNA helicase (4206 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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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
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Dengue virus type 2 NS3 protein (2214 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 427.41 | Molecular Weight (Monoisotopic): 427.1380 | AlogP: 0.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 142.57 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.09 | CX LogP: -3.09 | CX LogD: -4.80 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: 2.07 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):