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ID: ALA1464853
Max Phase: Preclinical
Molecular Formula: C19H21Cl2N3O2S
Molecular Weight: 426.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1
Standard InChI: InChI=1S/C19H21Cl2N3O2S/c20-14-13(12-11-22-19(27-12)24-9-5-2-6-10-24)17(25)15(21)16(18(14)26)23-7-3-1-4-8-23/h11H,1-10H2
Standard InChI Key: TVYNWNKQFPNOBT-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HT-1080 (3966 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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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|---|
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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|---|
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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|---|
BLM Tchem Bloom syndrome protein (4248 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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|---|
CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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|---|
HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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ARRB1 Tbio Beta-arrestin-1 (18 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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|---|
POLH Tchem DNA polymerase eta (21678 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 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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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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Cruzipain (33337 Activities)
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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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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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lacZ Beta-galactosidase (1278 Activities)
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Eif4e Eukaryotic translation initiation factor 4E (654 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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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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|---|
Plasmodium falciparum (966862 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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tat Human immunodeficiency virus type 1 Tat protein (1183 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: 426.37 | Molecular Weight (Monoisotopic): 425.0732 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.26 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):