SID4256452

ID: ALA1603478

PubChem CID: 1255636

Max Phase: Preclinical

Molecular Formula: C23H15N3O4

Molecular Weight: 397.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1

Standard InChI:  InChI=1S/C23H15N3O4/c27-20(13-26-22(28)16-5-1-2-6-17(16)23(26)29)24-15-11-9-14(10-12-15)21-25-18-7-3-4-8-19(18)30-21/h1-12H,13H2,(H,24,27)

Standard InChI Key:  IAZHEPVKAKJSKD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.6925   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225   -2.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -1.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -1.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -2.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -2.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 16  1  0
  2 10  2  0
  3 11  2  0
  4 19  2  0
  5 10  1  0
  5 11  1  0
  5 13  1  0
  6 12  2  0
  6 17  1  0
  7 19  1  0
  7 22  1  0
  8  9  1  0
  8 10  1  0
  8 14  2  0
  9 11  1  0
  9 15  2  0
 12 18  1  0
 13 19  1  0
 14 20  1  0
 15 21  1  0
 16 17  1  0
 16 25  2  0
 17 26  2  0
 18 23  2  0
 18 24  1  0
 20 21  2  0
 22 27  2  0
 22 28  1  0
 23 27  1  0
 24 28  2  0
 25 29  1  0
 26 30  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603478

   N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide

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: 397.39

Molecular Weight (Monoisotopic): 397.1063

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: 0.16

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays