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ID: ALA504665
Max Phase: Preclinical
Molecular Formula: C13H11ClN2O2
Molecular Weight: 262.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C13H11ClN2O2/c1-18-12-3-2-9(14)8-11(12)13(17)16-10-4-6-15-7-5-10/h2-8H,1H3,(H,15,16,17)
Standard InChI Key: XNSYDSWTCWLVTM-UHFFFAOYSA-N
Associated Targets(Human)
KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 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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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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KCNMA1 Tclin Calcium-activated potassium channel alpha/beta 1 (32 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 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: 262.70 | Molecular Weight (Monoisotopic): 262.0509 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.93 | Np Likeness Score: -1.74 |
References
| 1. Coi A, Fiamingo FL, Livi O, Calderone V, Martelli A, Massarelli I, Bianucci AM.. (2009) QSAR studies on BK channel activators., 17 (1): [PMID:19026552] [10.1016/j.bmc.2008.10.068] |
| 2. PubChem BioAssay data set, |
| 3. Kirby RW, Martelli A, Calderone V, McKay NG, Lawson K.. (2013) Large conductance Ca(2+)-activated K(+) channel (BKCa) activating properties of a series of novel N-arylbenzamides: Channel subunit dependent effects., 21 (14): [PMID:23707646] [10.1016/j.bmc.2013.05.003] |
Source
Source(2):