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ID: ALA511355
Max Phase: Preclinical
Molecular Formula: C18H22N4O2
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
ID: ALA511355
Max Phase: Preclinical
Molecular Formula: C18H22N4O2
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
Standard InChI: InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)21-11-9-14(10-12-21)16-13-22(20-19-16)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
Standard InChI Key: ASVIRPJBVKLRRZ-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 326.40 | Molecular Weight (Monoisotopic): 326.1743 | AlogP: 3.29 | #Rotatable Bonds: 2 |
Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -1.54 |
1. Ito S, Satoh A, Nagatomi Y, Hirata Y, Suzuki G, Kimura T, Satow A, Maehara S, Hikichi H, Hata M, Kawamoto H, Ohta H.. (2008) Discovery and biological profile of 4-(1-aryltriazol-4-yl)-tetrahydropyridines as an orally active new class of metabotropic glutamate receptor 1 antagonist., 16 (22): [PMID:18849168] [10.1016/j.bmc.2008.09.060] |
Source(1):