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ID: ALA3785321
Max Phase: Preclinical
Molecular Formula: C20H14Cl2N2O3
Molecular Weight: 401.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
Standard InChI: InChI=1S/C20H14Cl2N2O3/c1-11-7-8-27-18(11)19(25)23-12-5-6-17(16(22)9-12)24-10-14-13(20(24)26)3-2-4-15(14)21/h2-9H,10H2,1H3,(H,23,25)
Standard InChI Key: FVHRTMALRHTFIM-UHFFFAOYSA-N
Associated Targets(Human)
GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)
Liver microsome (8277 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Rattus norvegicus (775804 Activities)
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Brain (4256 Activities)
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Plasma (10718 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: 401.25 | Molecular Weight (Monoisotopic): 400.0381 | AlogP: 5.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.24 |
References
| 1. Garcia-Barrantes PM, Cho HP, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW.. (2016) Lead optimization of the VU0486321 series of mGlu1 PAMs. Part 3. Engineering plasma stability by discovery and optimization of isoindolinone analogs., 26 (8): [PMID:26988302] [10.1016/j.bmcl.2016.03.031] |
Source
Source(1):