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ID: ALA1313324
Max Phase: Preclinical
Molecular Formula: C18H12N2O4S3
Molecular Weight: 416.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
Standard InChI: InChI=1S/C18H12N2O4S3/c21-15(22)7-8-20-17(23)14(27-18(20)25)9-10-5-6-12(24-10)16-19-11-3-1-2-4-13(11)26-16/h1-6,9H,7-8H2,(H,21,22)/b14-9-
Standard InChI Key: LDIHFJPZWBYWJD-ZROIWOOFSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA (cytosine-5)-methyltransferase 1 978 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Zinc finger protein mex-5 1676 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Dengue virus type 2 NS3 protein 2214 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Multidrug resistance protein CDR1 48 Activities
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Thrombin 1630 Activities
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Multidrug resistance protein CDR2 47 Activities
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Benomyl/methotrexate resistance protein 37 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: 416.51 | Molecular Weight (Monoisotopic): 415.9959 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.64 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.34 | CX Basic pKa: 0.92 | CX LogP: 3.82 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.20 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):