SID4263867

ID: ALA1522344

PubChem CID: 2203454

Max Phase: Preclinical

Molecular Formula: C25H21N3O7

Molecular Weight: 475.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)no2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H21N3O7/c1-30-20-11-16(12-21(31-2)22(20)32-3)25-27-23(28-35-25)14-4-7-17(8-5-14)26-24(29)15-6-9-18-19(10-15)34-13-33-18/h4-12H,13H2,1-3H3,(H,26,29)

Standard InChI Key:  PYPPZIWEEZEBBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.1763    2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    3.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1973    4.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1973    5.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2693    3.6599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4127    5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2693    4.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    3.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982    6.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6822    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 14  1  0
  2 33  1  0
  3 15  1  0
  3 34  1  0
  4 16  1  0
  4 35  1  0
  5 20  1  0
  5 32  1  0
  6 22  1  0
  6 32  1  0
  7 24  2  0
  8 12  2  0
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 13 19  1  0
 14 15  2  0
 14 16  1  0
 15 17  1  0
 16 18  2  0
 19 26  2  0
 19 27  1  0
 20 22  1  0
 20 23  2  0
 21 23  1  0
 21 24  1  0
 21 29  2  0
 22 28  2  0
 25 30  2  0
 25 31  1  0
 26 30  1  0
 27 31  2  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1522344

   N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.46

Molecular Weight (Monoisotopic): 475.1380

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 114.17

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays