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N-[3-(3-Amino-propylsulfanyl)-propyl]-guanidine ID: ALA321347
Chembl Id: CHEMBL321347
PubChem CID: 10352523
Max Phase: Preclinical
Molecular Formula: C7H18N4S
Molecular Weight: 190.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NCCCSCCCN=C(N)N
Standard InChI: InChI=1S/C7H18N4S/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)
Standard InChI Key: AIRLQKQLSDTMAQ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 190.32Molecular Weight (Monoisotopic): 190.1252AlogP: -0.27#Rotatable Bonds: 7Polar Surface Area: 90.42Molecular Species: BASEHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 6#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 11.79CX LogP: -0.85CX LogD: -5.82Aromatic Rings: ┄Heavy Atoms: 12QED Weighted: 0.29Np Likeness Score: 0.64
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 ]