ID: ALA422495
Chembl Id: CHEMBL422495
PubChem CID: 44364816
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O2S2
Molecular Weight: 383.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=N)Nc1cc([S+](C)[O-])ccc1Cl)c1cccc([S+](C)[O-])c1
Standard InChI: InChI=1S/C16H18ClN3O2S2/c1-20(11-5-4-6-12(9-11)23(2)21)16(18)19-15-10-13(24(3)22)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
Standard InChI Key: AKPIPDYJVYYOIY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 383.93 | Molecular Weight (Monoisotopic): 383.0529 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.24 | CX LogP: 1.37 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.94 |
| 1. Padmanabhan S, Perlman ME, Zhang L, Moore D, Zhou D, Fischer JB, Durant GJ, McBurney RN.. (2001) Identification and characterization of a potential ischemia-selective N-methyl-D-aspartate (NMDA) receptor ion-channel blocker, CNS 5788., 11 (4): [PMID:11229757] [10.1016/s0960-894x(00)00695-8] |
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