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ID: ALA3235164
Max Phase: Preclinical
Molecular Formula: C27H28N4O6S
Molecular Weight: 536.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
Standard InChI: InChI=1S/C27H28N4O6S/c1-19-5-4-11-28-26(19)20-15-21(27(32)29-25-10-12-31(30-25)18-36-14-13-35-2)17-23(16-20)37-22-6-8-24(9-7-22)38(3,33)34/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,30,32)
Standard InChI Key: YREXUDMRKQYWKW-UHFFFAOYSA-N
Associated Targets(Human)
Hexokinase type IV 3191 Activities
Liver microsome 8277 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A 122 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Associated Targets(non-human)
Hepatocyte 2621 Activities
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MIN6 162 Activities
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Mus musculus 284745 Activities
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Liver 8163 Activities
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Liver microsome 341 Activities
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Rattus norvegicus 775804 Activities
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Canis familiaris 36305 Activities
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Salmonella typhimurium 15756 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: 536.61 | Molecular Weight (Monoisotopic): 536.1730 | AlogP: 4.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 121.64 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 4.74 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -1.64 |
References
| 1. Park K, Lee BM, Hyun KH, Lee DH, Choi HH, Kim H, Chong W, Kim KB, Nam SY.. (2014) Discovery of 3-(4-methanesulfonylphenoxy)-N-[1-(2-methoxy-ethoxymethyl)-1H-pyrazol-3-yl]-5-(3-methylpyridin-2-yl)-benzamide as a novel glucokinase activator (GKA) for the treatment of type 2 diabetes mellitus., 22 (7): [PMID:24588963] [10.1016/j.bmc.2014.02.009] |
Source
Source(1):