ID: ALA539841
Chembl Id: CHEMBL539841
PubChem CID: 45265608
Max Phase: Preclinical
Molecular Formula: C16H19Cl2N3OS2
Molecular Weight: 367.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1cccc(N(C)C(=N)Nc2cc([S+](C)[O-])ccc2Cl)c1.Cl
Standard InChI: InChI=1S/C16H18ClN3OS2.ClH/c1-20(11-5-4-6-12(9-11)22-2)16(18)19-15-10-13(23(3)21)7-8-14(15)17;/h4-10H,1-3H3,(H2,18,19);1H
Standard InChI Key: NDFCKKANKJUJFV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 367.93 | Molecular Weight (Monoisotopic): 367.0580 | AlogP: 4.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.18 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.56 | CX LogP: 3.27 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.40 |
| 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] |
Source(1):
