SID103904651

ID: ALA2004771

PubChem CID: 49830540

Max Phase: Preclinical

Molecular Formula: C21H15N3O2

Molecular Weight: 341.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCc2c1cccc2-c1ccc(Nc2nc3ccccc3o2)cc1

Standard InChI:  InChI=1S/C21H15N3O2/c25-20-16-5-3-4-15(17(16)12-22-20)13-8-10-14(11-9-13)23-21-24-18-6-1-2-7-19(18)26-21/h1-11H,12H2,(H,22,25)(H,23,24)

Standard InChI Key:  FXQWJULRETZHHW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.0747   -3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542    2.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    1.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8597   -0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8597    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222   -2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 13  1  0
  2 10  2  0
  3 12  1  0
  3 13  2  0
  4 10  1  0
  4 14  1  0
  5 13  1  0
  5 16  1  0
  6  7  1  0
  6  8  2  0
  6 14  1  0
  7  9  1  0
  7 15  2  0
  8 10  1  0
  8 17  1  0
  9 18  2  0
  9 19  1  0
 11 12  1  0
 11 23  2  0
 12 24  2  0
 15 20  1  0
 16 21  2  0
 16 22  1  0
 17 20  2  0
 18 21  1  0
 19 22  2  0
 23 25  1  0
 24 26  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004771

   4-[4-(1,3-Benzoxazol-2-ylamino)phenyl]-2,3-dihydroisoindol-1-one

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: 341.37

Molecular Weight (Monoisotopic): 341.1164

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 67.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.76

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays