ID: ALA3742066
Chembl Id: CHEMBL3742066
PubChem CID: 137631229
Max Phase: Preclinical
Molecular Formula: C13H15N3O4S2
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
Standard InChI: InChI=1S/C13H15N3O4S2/c1-3-20-12(19)7-4-6(2)21-11(7)15-9(17)5-8-10(18)16-13(14)22-8/h4,8H,3,5H2,1-2H3,(H,15,17)(H2,14,16,18)
Standard InChI Key: LLRJLZXHXLFWBZ-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: 341.41 | Molecular Weight (Monoisotopic): 341.0504 | AlogP: 1.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.17 | CX Basic pKa: 2.07 | CX LogP: 2.70 | CX LogD: 2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.66 |
| 1. Katzman BM, Perszyk RE, Yuan H, Tahirovic YA, Sotimehin AE, Traynelis SF, Liotta DC.. (2015) A novel class of negative allosteric modulators of NMDA receptor function., 25 (23): [PMID:26525866] [10.1016/j.bmcl.2015.10.046] |
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