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ID: ALA1428659
Max Phase: Preclinical
Molecular Formula: C14H8Cl2N2O
Molecular Weight: 291.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1
Standard InChI: InChI=1S/C14H8Cl2N2O/c15-10-6-7-11(12(16)8-10)14-18-17-13(19-14)9-4-2-1-3-5-9/h1-8H
Standard InChI Key: CCNNEJPCNXRSQA-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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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TSHR Tclin Thyroid stimulating hormone receptor (29986 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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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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luc Luciferase (1637 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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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 291.14 | Molecular Weight (Monoisotopic): 290.0014 | AlogP: 4.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):