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ID: ALA1213769
Max Phase: Preclinical
Molecular Formula: C15H15NO3
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
Standard InChI: InChI=1S/C15H15NO3/c1-18-13-8-6-11(7-9-13)15(17)16-12-4-3-5-14(10-12)19-2/h3-10H,1-2H3,(H,16,17)
Standard InChI Key: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Aldehyde dehydrogenase 1A1 77053 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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HEK293 82097 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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Nuclear receptor subfamily 0 group B member 1 493 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferase 1637 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Putative uncharacterized protein 6616 Activities
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Aberrant vpr protein 14595 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: 257.29 | Molecular Weight (Monoisotopic): 257.1052 | AlogP: 2.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.56 | 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: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.92 | Np Likeness Score: -1.32 |
References
| 1. Hwang S, Choi SY, Lee JH, Kim S, In J, Ha SK, Lee E, Kim TY, Kim SY, Choi S, Kim S.. (2010) Identification of a potent and noncytotoxic inhibitor of melanin production., 18 (15): [PMID:20615711] [10.1016/j.bmc.2010.06.034] |
| 2. PubChem BioAssay data set, |
Source
Source(2):