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ID: ALA1326349
Max Phase: Preclinical
Molecular Formula: C23H18ClN5S
Molecular Weight: 431.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1cccc(Cl)c1
Standard InChI: InChI=1S/C23H18ClN5S/c24-16-9-6-10-17(13-16)29-22(25)21(15-7-2-1-3-8-15)20(28-29)14-30-23-26-18-11-4-5-12-19(18)27-23/h1-13H,14,25H2,(H,26,27)
Standard InChI Key: QFBNCPDZJWRRDI-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Survival motor neuron protein 34246 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HepG2 196354 Activities
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HEK293 82097 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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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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Replicative DNA helicase 4206 Activities
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Protein RecA 2211 Activities
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Thrombin 1630 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 431.95 | Molecular Weight (Monoisotopic): 431.0971 | AlogP: 5.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 4.21 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):