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N'-(2-Chloro-5-methylsulfanyl-phenyl)-N-(3-methanesulfinyl-phenyl)-N-methyl-guanidine
ID: ALA145968
Chembl Id: CHEMBL145968
Cas Number: 342047-49-8
PubChem CID: 9842186
Max Phase: Preclinical
Molecular Formula: C16H18ClN3OS2
Molecular Weight: 367.93
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CSc1ccc(Cl)c(NC(=N)N(C)c2cccc([S+](C)[O-])c2)c1
Standard InChI: InChI=1S/C16H18ClN3OS2/c1-20(11-5-4-6-13(9-11)23(3)21)16(18)19-15-10-12(22-2)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
Standard InChI Key: RODJWDCTFWIGQR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
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: 7.55 | CX LogP: 3.27 | CX LogD: 2.89 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -1.41 |
References
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] |
2. 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] |
3. 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] |