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SID56463178

ID: ALA1256360

Cas Number: 5984-95-2

PubChem CID: 656783

Max Phase: Preclinical

Molecular Formula: C11H18ClNO3

Molecular Weight: 211.26

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl

Standard InChI:  InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H/t11-;/m0./s1

Standard InChI Key:  IROWCYIEJAOFOW-MERQFXBCSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.5343   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -0.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -2.5250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  3  8  1  0
  5  9  1  0
  4  5  1  0
  9 10  1  1
  2  3  1  0
  9 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 13 15  1  0
M  END

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC5A7 Tchem High-affinity choline transporter (1462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 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

Calculated Properties

Molecular Weight: 211.26Molecular Weight (Monoisotopic): 211.1208AlogP: 1.13#Rotatable Bonds: 4
Polar Surface Area: 72.72Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.81CX Basic pKa: 8.96CX LogP: 0.24CX LogD: -0.99
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.56Np Likeness Score: 0.50

References

1. PubChem BioAssay data set, 
2. Smith HE, Burrows EP..  (1977)  Agonist effects of beta-phenethylamines on the noradrenergic cyclic adenosine 3',5'-monophosphate generating system in rat limbic forebrain. Stereoisomers of p-hydroxynorephedrine.,  20  (7): [PMID:195059] [10.1021/jm00217a028]
3. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard.  (2020)  In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication,  [10.1101/2020.04.03.023846]