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ID: ALA1886477
Max Phase: Preclinical
Molecular Formula: C13H11ClN2O2
Molecular Weight: 262.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)cc1C(=O)Nc1cccnc1
Standard InChI: InChI=1S/C13H11ClN2O2/c1-18-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-15-8-10/h2-8H,1H3,(H,16,17)
Standard InChI Key: RMBRKIYYCCZRSN-UHFFFAOYSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
GMNN Tbio Geminin (128009 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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KCNMA1 Tclin Calcium-activated potassium channel alpha/beta 1 (32 Activities)
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KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 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: 4.37 | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.93 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
| 2. 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):