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ID: ALA1321933
Max Phase: Preclinical
Molecular Formula: C14H9Cl2N5OS
Molecular Weight: 366.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1
Standard InChI: InChI=1S/C14H9Cl2N5OS/c15-10-2-1-9(7-11(10)16)18-13(22)19-14-21-20-12(23-14)8-3-5-17-6-4-8/h1-7H,(H2,18,19,21,22)
Standard InChI Key: VENGYPNOQYXRLX-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 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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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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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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Associated Targets(non-human)
Genome polyprotein (95 Activities)
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CAPN2 Calpain 2 (1172 Activities)
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Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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Eif4e Eukaryotic translation initiation factor 4E (654 Activities)
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Plasmodium falciparum (966862 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 |
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Properties
| Molecular Weight: 366.23 | Molecular Weight (Monoisotopic): 364.9905 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.80 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.40 | CX Basic pKa: 2.97 | CX LogP: 3.59 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -2.50 |
References
| 1. PubChem BioAssay data set, |
| 2. Rosenthal AS, Dexheimer TS, Gileadi O, Nguyen GH, Chu WK, Hickson ID, Jadhav A, Simeonov A, Maloney DJ.. (2013) Synthesis and SAR studies of 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine derivatives as potent inhibitors of Bloom helicase., 23 (20): [PMID:24012121] [10.1016/j.bmcl.2013.08.025] |
Source
Source(2):