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ID: ALA1508982
Max Phase: Preclinical
Molecular Formula: C23H21IN2S2
Molecular Weight: 389.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.[I-]
Standard InChI: InChI=1S/C23H21N2S2.HI/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: DBDXRHKHWWJLOR-UHFFFAOYSA-M
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 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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XBP1 Tchem X-box-binding protein 1 (1001 Activities)
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CTNNB1 Tchem Catenin beta-1 (517 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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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ARRB1 Tbio Beta-arrestin-1 (18 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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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 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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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 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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NS1 Nonstructural protein 1 (33327 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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Plasmodium falciparum (966862 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: 389.57 | Molecular Weight (Monoisotopic): 389.1141 | AlogP: 6.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):