1,1,3,3-tetramethyl-2-(6-(methyl(4-(3-oxobenzo[d][1,2]selenazol-2(3H)-yl)phenyl)amino)hexyl)isothiouronium bromide

ID: ALA5271022

Chembl Id: CHEMBL5271022

Max Phase: Preclinical

Molecular Formula: C25H35BrN4OSSe

Molecular Weight: 518.61

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)C(SCCCCCCN(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1)=[N+](C)C.[Br-]

Standard InChI:  InChI=1S/C25H35N4OSSe.BrH/c1-26(2)25(27(3)4)31-19-11-7-6-10-18-28(5)20-14-16-21(17-15-20)29-24(30)22-12-8-9-13-23(22)32-29;/h8-9,12-17H,6-7,10-11,18-19H2,1-5H3;1H/q+1;/p-1

Standard InChI Key:  ZICBPAXMEISBPN-UHFFFAOYSA-M

Associated Targets(Human)

EBC-1 (148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 518.61Molecular Weight (Monoisotopic): 519.1691AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source