2-(7-Carbamimidoylsulfanyl-heptyl)-isothiourea

ID: ALA105316

Chembl Id: CHEMBL105316

PubChem CID: 411274

Max Phase: Preclinical

Molecular Formula: C9H20N4S2

Molecular Weight: 248.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H20N4S2/c10-8(11)14-6-4-2-1-3-5-7-15-9(12)13/h1-7H2,(H3,10,11)(H3,12,13)

Standard InChI Key:  UZHUIDBEDCHVGU-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: 248.42Molecular Weight (Monoisotopic): 248.1129AlogP: 2.19#Rotatable Bonds: 8
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: 2.36CX LogD: -2.34
Aromatic Rings: Heavy Atoms: 15QED Weighted: 0.30Np Likeness Score: -0.20

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