ID: ALA40626

Max Phase: Preclinical

Molecular Formula: C13H26N2O6

Molecular Weight: 216.32

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCC(CC)=NOCC(O)CNC(C)C.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C11H24N2O2.C2H2O4/c1-5-10(6-2)13-15-8-11(14)7-12-9(3)4;3-1(4)2(5)6/h9,11-12,14H,5-8H2,1-4H3;(H,3,4)(H,5,6)

Standard InChI Key:  JEAFYCSAAKJZGN-UHFFFAOYSA-N

Associated Targets(Human)

ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ADRB1 Beta-1 adrenergic receptor (895 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adrb2 Beta-2 adrenergic receptor (1382 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

Properties

Molecular Weight: 216.32Molecular Weight (Monoisotopic): 216.1838AlogP: 1.54#Rotatable Bonds: 8
Polar Surface Area: 53.85Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.86CX LogP: 1.67CX LogD: -0.72
Aromatic Rings: 0Heavy Atoms: 15QED Weighted: 0.48Np Likeness Score: -0.25

References

1. Macchia B, Balsamo A, Lapucci A, Martinelli A, Macchia F, Breschi MC, Fantoni B, Martinotti E..  (1985)  An interdisciplinary approach to the design of new structures active at the beta-adrenergic receptor. Aliphatic oxime ether derivatives.,  28  (2): [PMID:2857200] [10.1021/jm00380a001]

Source