Propionaldehyde O-(3-(tert-butylamino)-2-hydroxypropyl)oxime

ID: ALA1178704

Chembl Id: CHEMBL1178704

PubChem CID: 10081581

Max Phase: Preclinical

Molecular Formula: C10H22N2O2

Molecular Weight: 202.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC/C=N/OCC(O)CNC(C)(C)C

Standard InChI:  InChI=1S/C10H22N2O2/c1-5-6-12-14-8-9(13)7-11-10(2,3)4/h6,9,11,13H,5,7-8H2,1-4H3/b12-6+

Standard InChI Key:  AJULDGAPFSVVHF-WUXMJOGZSA-N

Alternative Forms

  1. Alternative Forms:

    ALA1178704

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Associated Targets(non-human)

Adrb1 Beta-1 adrenergic receptor (551 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRB2 Beta-2 adrenergic receptor (182 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: 202.30Molecular Weight (Monoisotopic): 202.1681AlogP: 1.15#Rotatable Bonds: 6
Polar Surface Area: 53.85Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.96CX LogP: 0.77CX LogD: -1.71
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.50Np Likeness Score: -0.29

References

1. Subbaiah MAM, Meanwell NA..  (2021)  Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design.,  64  (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215]

Source