2,2,3,3-tetramethyl-1,4-butanediammonium

ID: ALA1161184

Chembl Id: CHEMBL1161184

PubChem CID: 10749305

Max Phase: Preclinical

Molecular Formula: C8H20N2

Molecular Weight: 144.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(CN)C(C)(C)CN

Standard InChI:  InChI=1S/C8H20N2/c1-7(2,5-9)8(3,4)6-10/h5-6,9-10H2,1-4H3

Standard InChI Key:  MIPDWRUEFXIGOP-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Odc1 Ornithine decarboxylase (167 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: 144.26Molecular Weight (Monoisotopic): 144.1626AlogP: 0.96#Rotatable Bonds: 3
Polar Surface Area: 52.04Molecular Species: BASEHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.20CX LogP: 0.64CX LogD: -4.14
Aromatic Rings: Heavy Atoms: 10QED Weighted: 0.62Np Likeness Score: 0.25

References

1. Aizencang G, Frydman RB, Giorgieri S, Sambrotta L, Guerra L, Frydman B..  (1995)  Synthesis of isoornithines and methylputrescines. An evaluation of their inhibitory effects on ornithine decarboxylase.,  38  (21): [PMID:7473562] [10.1021/jm00021a024]

Source