ID: ALA3740575
Chembl Id: CHEMBL3740575
Max Phase: Preclinical
Molecular Formula: C14H17N3O4S2
Molecular Weight: 355.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
Standard InChI: InChI=1S/C14H17N3O4S2/c1-4-7-6(2)22-12(10(7)13(20)21-3)16-9(18)5-8-11(19)17-14(15)23-8/h8H,4-5H2,1-3H3,(H,16,18)(H2,15,17,19)
Standard InChI Key: NNZMFQKHLIFUGW-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: 355.44 | Molecular Weight (Monoisotopic): 355.0660 | AlogP: 1.90 | #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: 3.30 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.50 |
| 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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