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SID124881900

ID: ALA283206

Cas Number: 131513-18-3

PubChem CID: 5689

Product Number: H614258, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H26N2O3

Molecular Weight: 426.52

Molecule Type: Small molecule

In stock!

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1C(CN1CCOCC1)CO3

Standard InChI:  InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3

Standard InChI Key:  HQVHOQAKMCMIIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   10.0907   -9.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8008   -9.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8039   -8.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167   -8.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165   -9.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2285   -9.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9408   -9.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9465   -8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2309   -8.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2216  -10.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076  -10.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9323  -10.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0405  -12.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588  -13.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4715  -12.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695  -12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1811  -13.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8992  -12.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8971  -12.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1821  -11.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6156  -11.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6226  -10.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3361  -10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3349   -9.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204   -9.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9113   -9.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9082  -10.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075  -10.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075  -10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 18 14  2  0
  1  2  2  0
 14 15  1  0
  7  8  2  0
 15 16  2  0
  5  4  2  0
 16 17  1  0
 17 19  2  0
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  8  9  1  0
  4  1  1  0
  9 10  2  0
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  7 11  1  0
 18 23  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
  2  3  1  0
 22 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  5  6  1  0
 11 13  1  0
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  3  6  2  0
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M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ARSA Tbio Cerebroside-sulfatase (655 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: 426.52Molecular Weight (Monoisotopic): 426.1943AlogP: 4.60#Rotatable Bonds: 4
Polar Surface Area: 43.70Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.35CX LogP: 4.47CX LogD: 4.44
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -0.43

References

1. PubChem BioAssay data set, 

Source

Source(1):