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SID90340616

ID: ALA1358565

Cas Number: 344899-18-9

PubChem CID: 3032576

Max Phase: Preclinical

Molecular Formula: C20H24N2O2

Molecular Weight: 324.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12

Standard InChI:  InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m0/s1

Standard InChI Key:  LOUPRKONTZGTKE-SMHQJORMSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.3684  -12.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424  -13.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334  -13.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402  -11.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283  -11.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054  -11.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115  -13.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028  -12.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874  -13.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793  -13.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928  -14.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055  -13.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881  -15.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684  -15.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0184  -12.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059  -12.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809  -12.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809  -13.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059  -13.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643  -12.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809  -13.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2320  -13.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0289  -13.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2445  -12.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1043  -13.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  8  3  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  8  2  0
 12 14  1  0
 14 15  1  0
 18  1  1  0
  1 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
 20 16  1  0
 18 21  1  0
 21 22  1  0
 22 20  1  0
 16 23  1  6
 23 24  2  0
 20 25  1  6
  1 26  1  1
M  END

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ARSA Tbio Cerebroside-sulfatase (655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 324.42Molecular Weight (Monoisotopic): 324.1838AlogP: 3.17#Rotatable Bonds: 4
Polar Surface Area: 45.59Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.89CX Basic pKa: 9.05CX LogP: 2.51CX LogD: 0.86
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.88Np Likeness Score: 0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):