2-(6-Carbamimidoylsulfanyl-hexyl)-isothiourea

ID: ALA102640

Chembl Id: CHEMBL102640

Cas Number: 58479-97-3

PubChem CID: 113306

Max Phase: Preclinical

Molecular Formula: C8H18N4S2

Molecular Weight: 234.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N)SCCCCCCSC(=N)N

Standard InChI:  InChI=1S/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)

Standard InChI Key:  DYGQVQHELWCVGV-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Dhps Deoxyhypusine synthase (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHO (4503 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: 234.39Molecular Weight (Monoisotopic): 234.0973AlogP: 1.80#Rotatable Bonds: 7
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: 1.91CX LogD: -2.78
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.31Np Likeness Score: -0.21

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