DL-alpha-Methyl-delta-N,N-dimethylornithine

ID: ALA3247531

Chembl Id: CHEMBL3247531

Cas Number: 757133-92-9

PubChem CID: 61914554

Max Phase: Preclinical

Molecular Formula: C8H18N2O2

Molecular Weight: 174.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCC(C)(N)C(=O)O

Standard InChI:  InChI=1S/C8H18N2O2/c1-8(9,7(11)12)5-4-6-10(2)3/h4-6,9H2,1-3H3,(H,11,12)

Standard InChI Key:  BQADPYAWODDMFE-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: 174.24Molecular Weight (Monoisotopic): 174.1368AlogP: 0.13#Rotatable Bonds: 5
Polar Surface Area: 66.56Molecular Species: ZWITTERIONHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 2.81CX Basic pKa: 10.08CX LogP: -2.65CX LogD: -4.40
Aromatic Rings: Heavy Atoms: 12QED Weighted: 0.62Np Likeness Score: 0.18

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