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ID: ALA229887
Max Phase: Preclinical
Molecular Formula: C14H13NO2
Molecular Weight: 227.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2ccc(O)cc2)c1
Standard InChI: InChI=1S/C14H13NO2/c1-10-3-2-4-11(9-10)14(17)15-12-5-7-13(16)8-6-12/h2-9,16H,1H3,(H,15,17)
Standard InChI Key: SAKAFVKKYGXYEN-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Aspergillus ficuum 42 Activities
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Aspergillus parasiticus 296 Activities
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Beta-lactamase AmpC 62480 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Large T antigen 1457 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 227.26 | Molecular Weight (Monoisotopic): 227.0946 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -1.23 |
References
| 1. Kumar A, Narasimhan B, Kumar D.. (2007) Synthesis, antimicrobial, and QSAR studies of substituted benzamides., 15 (12): [PMID:17428669] [10.1016/j.bmc.2007.03.074] |
| 2. PubChem BioAssay data set, |
Source
Source(2):