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ID: ALA1409219
Max Phase: Preclinical
Molecular Formula: C25H30ClN3O3S
Molecular Weight: 451.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C.Cl
Standard InChI: InChI=1S/C25H29N3O3S.ClH/c1-4-31-25(30)23-21(17-32-24(23)27-22(29)16-26-14-15-28(2)3)20-12-10-19(11-13-20)18-8-6-5-7-9-18;/h5-13,17,26H,4,14-16H2,1-3H3,(H,27,29);1H
Standard InChI Key: CSUXHYJFQAMTAP-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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HEK293 (82097 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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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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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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SNCA Tchem Alpha-synuclein (10960 Activities)
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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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HeLa (62764 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Bcl2a1 Bcl-2-related protein A1 (724 Activities)
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Plasmodium falciparum (966862 Activities)
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lacZ Beta-galactosidase (1278 Activities)
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Cryptococcus neoformans (21258 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 451.59 | Molecular Weight (Monoisotopic): 451.1930 | AlogP: 4.35 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 8.26 | CX LogP: 4.99 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):