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ID: ALA3526905
Max Phase: Preclinical
Molecular Formula: C20H20ClN3O4S
Molecular Weight: 397.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1.Cl
Standard InChI: InChI=1S/C20H19N3O4S.ClH/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17;/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25);1H
Standard InChI Key: LKKAMJRUPIIUTC-UHFFFAOYSA-N
Associated Targets(non-human)
Rhesus monkey 3147 Activities
Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Plasma 280 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
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Properties
| Molecular Weight: 397.46 | Molecular Weight (Monoisotopic): 397.1096 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.62 | CX Basic pKa: 4.66 | CX LogP: 2.83 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -0.82 |
References
| 1. Uchiyama M, Iwabuchi H, Tsuruta F, Abe K, Takahashi M, Koda H, Oguchi M, Okazaki O, Izumi T.. (2011) Pharmacokinetics, metabolism, and disposition of rivoglitazone, a novel peroxisome proliferator-activated receptor γ agonist, in rats and monkeys., 39 (4): [PMID:21177486] [10.1124/dmd.110.036194] |
| 2. Uchiyama M, Koda H, Fischer T, Mueller J, Yamamura N, Oguchi M, Iwabuchi H, Okazaki O, Izumi T.. (2011) In vitro metabolism of rivoglitazone, a novel peroxisome proliferator-activated receptor γ agonist, in rat, monkey, and human liver microsomes and freshly isolated hepatocytes., 39 (7): [PMID:21511943] [10.1124/dmd.111.038729] |
Source
Source(1):