SID99454257

ID: ALA1971582

PubChem CID: 41962431

Max Phase: Preclinical

Molecular Formula: C24H24N2O5S

Molecular Weight: 452.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1

Standard InChI:  InChI=1S/C24H24N2O5S/c1-3-21(27)17-8-10-19(11-9-17)30-14-24(29)31-13-18-15-32-23(25-18)12-22(28)26-20-7-5-4-6-16(20)2/h4-11,15H,3,12-14H2,1-2H3,(H,26,28)

Standard InChI Key:  BXVLANDCTXRKQA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.3810   -1.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -2.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -0.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -1.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601    0.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3041   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1246   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2806    0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7655   -0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -2.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6162    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5860   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9216    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 12  1  0
  2 15  1  0
  2 21  1  0
  3 17  1  0
  3 26  1  0
  4 13  2  0
  5 21  2  0
  6 24  2  0
  7  9  2  0
  7 10  1  0
  8 13  1  0
  8 14  1  0
  9 11  1  0
 10 12  2  0
 10 15  1  0
 11 13  1  0
 14 18  1  0
 14 25  2  0
 16 19  2  0
 16 20  1  0
 16 24  1  0
 17 22  2  0
 17 23  1  0
 18 27  2  0
 18 30  1  0
 19 22  1  0
 20 23  2  0
 21 26  1  0
 24 31  1  0
 25 28  1  0
 27 29  1  0
 28 29  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1971582

   [2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(4-propanoylphenoxy)acetate

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: 452.53

Molecular Weight (Monoisotopic): 452.1406

AlogP: 4.35

#Rotatable Bonds: 10

Polar Surface Area: 94.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.33

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays