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ID: ALA261123
Max Phase: Preclinical
Molecular Formula: C15H11ClN2O
Molecular Weight: 270.72
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): CID 2056784
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
Standard InChI: InChI=1S/C15H11ClN2O/c1-10-7-8-12(13(16)9-10)15-17-14(18-19-15)11-5-3-2-4-6-11/h2-9H,1H3
Standard InChI Key: VKXJIEMSZDBZKJ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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MAP kinase ERK2 25055 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Niemann-Pick C1 protein 18985 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Cellular tumor antigen p53 48468 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
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Luciferase 1637 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Anthrax lethal factor 7585 Activities
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Giardia 1682 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: 270.72 | Molecular Weight (Monoisotopic): 270.0560 | AlogP: 4.37 | #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: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.98 |
References
| 1. Auld DS, Southall NT, Jadhav A, Johnson RL, Diller DJ, Simeonov A, Austin CP, Inglese J.. (2008) Characterization of chemical libraries for luciferase inhibitory activity., 51 (8): [PMID:18363348] [10.1021/jm701302v] |
| 2. PubChem BioAssay data set, |
Source
Source(2):