1-(5-Tetrazolyl)-1,4-butanediamine Hydrochloride

ID: ALA3247539

Chembl Id: CHEMBL3247539

PubChem CID: 90655697

Max Phase: Preclinical

Molecular Formula: C5H13ClN6

Molecular Weight: 156.19

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.NCCCC(N)c1nnn[nH]1

Standard InChI:  InChI=1S/C5H12N6.ClH/c6-3-1-2-4(7)5-8-10-11-9-5;/h4H,1-3,6-7H2,(H,8,9,10,11);1H

Standard InChI Key:  PUAPOCIMHUYCSF-UHFFFAOYSA-N

Associated Targets(non-human)

Odc1 Ornithine decarboxylase (167 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ODC1 Ornithine decarboxylase (7 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: 156.19Molecular Weight (Monoisotopic): 156.1123AlogP: -1.06#Rotatable Bonds: 4
Polar Surface Area: 106.50Molecular Species: ZWITTERIONHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 3.04CX Basic pKa: 10.22CX LogP: -3.17CX LogD: -4.57
Aromatic Rings: 1Heavy Atoms: 11QED Weighted: 0.51Np Likeness Score: -1.12

References

1. Bey P, Danzin C, Van Dorsselaer V, Mamont P, Jung M, Tardif C..  (1978)  Analogues of ornithine as inhibitors of ornithine decarboxylase. New deductions concerning the topography of the enzyme's active site.,  21  (1): [PMID:619149] [10.1021/jm00199a009]

Source