SID22415098

ID: ALA3212437

PubChem CID: 135401478

Max Phase: Preclinical

Molecular Formula: C21H23N3O5

Molecular Weight: 397.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O/N=C\c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1

Standard InChI:  InChI=1S/C21H23N3O5/c1-15(29-22-14-16-6-2-5-9-19(16)25)20(26)23-18-8-4-3-7-17(18)21(27)24-10-12-28-13-11-24/h2-9,14-15,25H,10-13H2,1H3,(H,23,26)/b22-14-

Standard InChI Key:  GEWHHMKHFXVGSP-HMAPJEAMSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
   10.6643    1.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066    3.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8024   -2.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033    1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -0.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6994   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7025    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4004   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0086    3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2998    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6994   -3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -2.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3102    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6014    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -3.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -3.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -5.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -5.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  8  1  0
  2 18  1  0
  3 21  1  0
  3 22  1  0
  4 14  2  0
  5 23  1  0
  6 11  1  0
  6 15  1  0
  6 16  1  0
  7 10  1  0
  7 14  1  0
  8 24  2  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 13  2  0
 12 17  1  0
 13 19  1  0
 14 18  1  0
 15 21  1  0
 16 22  1  0
 17 19  2  0
 18 26  1  0
 20 23  1  0
 20 24  1  0
 20 25  2  0
 23 27  2  0
 25 28  1  0
 27 29  1  0
 28 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212437

   ---

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: 397.43

Molecular Weight (Monoisotopic): 397.1638

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 100.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.65

CX Basic pKa: 2.65

CX LogP: 2.98

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays