(S)-4-Amino-6-mercapto-hexanoic acid amide

ID: ALA324307

Chembl Id: CHEMBL324307

PubChem CID: 44343392

Max Phase: Preclinical

Molecular Formula: C6H14N2OS

Molecular Weight: 162.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)CC[C@H](N)CCS

Standard InChI:  InChI=1S/C6H14N2OS/c7-5(3-4-10)1-2-6(8)9/h5,10H,1-4,7H2,(H2,8,9)/t5-/m0/s1

Standard InChI Key:  WLJXEIBRTVWAOP-YFKPBYRVSA-N

Alternative Forms

Associated Targets(non-human)

tetX Tetanus toxin (50 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: 162.26Molecular Weight (Monoisotopic): 162.0827AlogP: -0.10#Rotatable Bonds: 5
Polar Surface Area: 69.11Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.87CX Basic pKa: 10.54CX LogP: -1.03CX LogD: -3.10
Aromatic Rings: Heavy Atoms: 10QED Weighted: 0.49Np Likeness Score: 0.39

References

1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC..  (1998)  Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain.,  41  (18): [PMID:9719598] [10.1021/jm981015z]

Source