SID103904278

ID: ALA2004311

PubChem CID: 21907506

Max Phase: Preclinical

Molecular Formula: C24H23N3O2

Molecular Weight: 385.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1

Standard InChI:  InChI=1S/C24H23N3O2/c1-14-9-15(2)11-18(10-14)27-24(29)26-17-7-8-19(16(3)12-17)20-5-4-6-21-22(20)13-25-23(21)28/h4-12H,13H2,1-3H3,(H,25,28)(H2,26,27,29)

Standard InChI Key:  HCNIBOQWDVOZKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  2 20  2  0
  3 10  1  0
  3 12  1  0
  4 16  1  0
  4 20  1  0
  5 20  1  0
  5 22  1  0
  6  7  1  0
  6  8  2  0
  6 12  1  0
  7  9  1  0
  7 13  2  0
  8 10  1  0
  8 14  1  0
  9 11  1  0
  9 15  2  0
 11 18  2  0
 11 21  1  0
 13 17  1  0
 14 17  2  0
 15 19  1  0
 16 18  1  0
 16 19  2  0
 22 23  2  0
 22 24  1  0
 23 25  1  0
 24 26  2  0
 25 27  2  0
 25 28  1  0
 26 27  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004311

   1-(3,5-Dimethylphenyl)-3-[3-methyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

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: 385.47

Molecular Weight (Monoisotopic): 385.1790

AlogP: 5.17

#Rotatable Bonds: 3

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays