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ID: ALA3765778
Max Phase: Preclinical
Molecular Formula: C22H29N3O2
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
Standard InChI: InChI=1S/C22H29N3O2/c1-14-8-9-15(22(5,6)27)12-16(14)17-10-11-18-19(23-17)24(7)20(26)25(18)13-21(2,3)4/h8-12,27H,13H2,1-7H3
Standard InChI Key: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Associated Targets(Human)
HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)
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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
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GRM2 Tchem Metabotropic glutamate receptor 2 (3206 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
Plasma (10718 Activities)
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Rattus norvegicus (775804 Activities)
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Grm2 Metabotropic glutamate receptor 2 (1326 Activities)
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Cerebrospinal fluid (288 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: 367.49 | Molecular Weight (Monoisotopic): 367.2260 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.76 | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.67 |
References
| 1. Layton ME, Reif AJ, Hartingh TJ, Rodzinak K, Dudkin V, Wang C, Arrington K, Kelly MJ, Garbaccio RM, O'Brien JA, Magliaro BC, Uslaner JM, Huszar SL, Fillgrove KL, Tang C, Kuo Y, Jacobson MA.. (2016) Discovery of 5-aryl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-ones as positive allosteric modulators of metabotropic glutamate subtype-2 (mGlu2) receptors with efficacy in a preclinical model of psychosis., 26 (4): [PMID:26810316] [10.1016/j.bmcl.2016.01.021] |
| 2. Pero JE, Rossi MA, Kelly MJ, Lehman HD, Layton ME, Garbaccio RM, O'Brien JA, Magliaro BC, Uslaner JM, Huszar SL, Fillgrove KL, Tang C, Kuo Y, Joyce LA, Sherer EC, Jacobson MA.. (2016) Optimization of Novel Aza-benzimidazolone mGluR2 PAMs with Respect to LLE and PK Properties and Mitigation of CYP TDI., 7 (3): [PMID:26985321] [10.1021/acsmedchemlett.5b00459] |
Source
Source(1):