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ID: ALA3799685
Max Phase: Preclinical
Molecular Formula: C20H18N2O2S
Molecular Weight: 350.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
Standard InChI: InChI=1S/C20H18N2O2S/c1-12(2)15-11-25-20(21-15)22-19(23)18-13-7-3-5-9-16(13)24-17-10-6-4-8-14(17)18/h3-12,18H,1-2H3,(H,21,22,23)
Standard InChI Key: QHEBYEMECQRJMC-UHFFFAOYSA-N
Associated Targets(Human)
GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)
Liver microsome (8277 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Grm1 Metabotropic glutamate receptor 1 (1186 Activities)
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Liver microsome (4459 Activities)
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Plasma (10718 Activities)
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Brain (4256 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: 350.44 | Molecular Weight (Monoisotopic): 350.1089 | AlogP: 5.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.84 | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.21 |
References
| 1. Garcia-Barrantes PM, Cho HP, Starr TM, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW.. (2016) Re-exploration of the mGlu₁ PAM Ro 07-11401 scaffold: Discovery of analogs with improved CNS penetration despite steep SAR., 26 (9): [PMID:27013388] [10.1016/j.bmcl.2016.03.044] |
Source
Source(1):