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)

GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 367.93Molecular Weight (Monoisotopic): 367.0580AlogP: 4.28#Rotatable Bonds: 4
Polar Surface Area: 62.18Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.55CX LogP: 3.27CX LogD: 2.89
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.37Np 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]

Source