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ID: ALA2063725
Max Phase: Preclinical
Molecular Formula: C19H21N5O2S
Molecular Weight: 383.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(O[11CH3])cc3)n2)ncn1
Standard InChI: InChI=1S/C19H21N5O2S/c1-12(2)22-17-9-15(20-11-21-17)16-10-27-19(23-16)24(3)18(25)13-5-7-14(26-4)8-6-13/h5-12H,1-4H3,(H,20,21,22)/i4-1
Standard InChI Key: SQRKGSZJVPRTRN-NUTRPMROSA-N
Associated Targets(non-human)
Plasma 10718 Activities
Brain 4256 Activities
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Metabotropic glutamate receptor 1 1186 Activities
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Blood 1764 Activities
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Heart 1016 Activities
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Lung 1108 Activities
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Liver 8163 Activities
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Spleen 906 Activities
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Kidney 1278 Activities
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Mus musculus 284745 Activities
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Muscle 539 Activities
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Brain 4203 Activities
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Cerebellum 218 Activities
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Thalamus 58 Activities
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Striatum 335 Activities
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Cerebellum 165 Activities
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Thalamus 22 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: 383.48 | Molecular Weight (Monoisotopic): 383.1416 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.38 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.68 |
References
| 1. Fujinaga M, Yamasaki T, Yui J, Hatori A, Xie L, Kawamura K, Asagawa C, Kumata K, Yoshida Y, Ogawa M, Nengaki N, Fukumura T, Zhang MR.. (2012) Synthesis and evaluation of novel radioligands for positron emission tomography imaging of metabotropic glutamate receptor subtype 1 (mGluR1) in rodent brain., 55 (5): [PMID:22316010] [10.1021/jm201590g] |
Source
Source(1):