ID: ALA1872618
Chembl Id: CHEMBL1872618
Cas Number: 691397-86-1
PubChem CID: 3157887
Max Phase: Preclinical
Molecular Formula: C13H15N3O4S2
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
Standard InChI: InChI=1S/C13H15N3O4S2/c1-3-6-4-7(12(19)20-2)11(21-6)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: JVIXAYVAZGZMCB-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: 1.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.85 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.47 | CX Basic pKa: 0.90 | CX LogP: 2.39 | CX LogD: 0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.70 |
| 1. PubChem BioAssay data set, |
| 2. 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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