2-(4-Carbamimidoylsulfanyl-butyl)-isothiourea

ID: ALA104233

Chembl Id: CHEMBL104233

PubChem CID: 80666

Max Phase: Preclinical

Molecular Formula: C6H14N4S2

Molecular Weight: 206.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)SCCCCSC(=N)N

Standard InChI:  InChI=1S/C6H14N4S2/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H3,7,8)(H3,9,10)

Standard InChI Key:  PTMXPRBEWOQFQC-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

DHPS Tchem Deoxyhypusine synthase (182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dhps Deoxyhypusine synthase (51 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: 206.34Molecular Weight (Monoisotopic): 206.0660AlogP: 1.02#Rotatable Bonds: 5
Polar Surface Area: 99.74Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.89CX LogP: 1.03CX LogD: -3.67
Aromatic Rings: Heavy Atoms: 12QED Weighted: 0.31Np Likeness Score: -0.33

References

1. Lee YB, Park MH, Folk JE..  (1995)  Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity.,  38  (16): [PMID:7636868] [10.1021/jm00016a008]

Source