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ID: ALA4089114
Max Phase: Preclinical
Molecular Formula: C17H10F2N6O2
Molecular Weight: 368.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12
Standard InChI: InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
Standard InChI Key: UQYDLTVGUNGXDW-UHFFFAOYSA-N
Associated Targets(Human)
Plasma (7708 Activities)
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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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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Associated Targets(non-human)
Grm5 Metabotropic glutamate receptor 5 (4372 Activities)
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Plasma (10718 Activities)
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Brain (4256 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 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: 368.30 | Molecular Weight (Monoisotopic): 368.0833 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 2.51 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.80 |
References
| 1. Felts AS, Rodriguez AL, Morrison RD, Bollinger KA, Venable DF, Blobaum AL, Byers FW, Thompson Gray A, Daniels JS, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Emmitte KA.. (2017) Discovery of imidazo[1,2-a]-, [1,2,4]triazolo[4,3-a]-, and [1,2,4]triazolo[1,5-a]pyridine-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5., 27 (21): [PMID:28958625] [10.1016/j.bmcl.2017.09.042] |
| 2. Felts AS, Rodriguez AL, Morrison RD, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Conn PJ, Lindsley CW, Emmitte KA.. (2018) Discovery of 6-(pyrimidin-5-ylmethyl)quinoline-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5., 28 (10): [PMID:29705142] [10.1016/j.bmcl.2018.04.053] |
Source
Source(1):