SID4262739

ID: ALA1604423

PubChem CID: 1154509

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O7S

Molecular Weight: 494.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H23ClN2O7S/c1-28-17-12-14(13-18(29-2)19(17)30-3)20-24-21(22(32-20)25-8-10-31-11-9-25)33(26,27)16-6-4-15(23)5-7-16/h4-7,12-13H,8-11H2,1-3H3

Standard InChI Key:  ZUWITVUSFLJSLM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.1677   -1.9864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.6833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    2.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    1.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    5.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    2.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    3.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    4.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0
  2  4  2  0
  2  5  2  0
  2 12  1  0
  2 15  1  0
  3 13  1  0
  3 14  1  0
  6 19  1  0
  6 31  1  0
  7 20  1  0
  7 32  1  0
  8 21  1  0
  8 33  1  0
  9 29  1  0
  9 30  1  0
 10 12  1  0
 10 14  2  0
 11 13  1  0
 11 24  1  0
 11 25  1  0
 12 13  2  0
 14 16  1  0
 15 22  2  0
 15 23  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
 22 26  1  0
 23 27  2  0
 24 29  1  0
 25 30  1  0
 26 28  2  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604423

   4-[4-[(4-Chlorophenyl)sulfonyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-yl]morpholine

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: 494.95

Molecular Weight (Monoisotopic): 494.0914

AlogP: 3.69

#Rotatable Bonds: 7

Polar Surface Area: 100.33

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays