SID24779180

ID: ALA3213490

Cas Number: 851716-78-4

PubChem CID: 4155348

Max Phase: Preclinical

Molecular Formula: C20H20N4O7S2

Molecular Weight: 492.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1/c(=N/C(=O)CSCC(=O)Nc2cc(C)on2)sc2cc(C(=O)OC)ccc21

Standard InChI:  InChI=1S/C20H20N4O7S2/c1-11-6-15(23-31-11)21-16(25)9-32-10-17(26)22-20-24(8-18(27)29-2)13-5-4-12(19(28)30-3)7-14(13)33-20/h4-7H,8-10H2,1-3H3,(H,21,23,25)/b22-20-

Standard InChI Key:  ZLZGRONSTQOTRF-XDOYNYLZSA-N

Molfile:  

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    2.6770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9825    7.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760    5.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7903    4.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    6.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2926    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026    5.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559    2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814    7.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0
  1 16  1  0
  2 25  1  0
  2 30  1  0
  3 22  1  0
  3 31  1  0
  4 23  1  0
  4 32  1  0
  5 22  2  0
  6 23  2  0
  7 24  2  0
  8 13  1  0
  8 27  1  0
  9 29  2  0
 10 14  1  0
 10 16  1  0
 10 20  1  0
 11 16  2  0
 11 24  1  0
 12 26  1  0
 12 29  1  0
 13 26  2  0
 14 15  1  0
 14 18  2  0
 15 17  2  0
 17 19  1  0
 18 21  1  0
 19 21  2  0
 19 22  1  0
 20 23  1  0
 24 25  1  0
 26 28  1  0
 27 28  2  0
 27 33  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213490

   (Z)-methyl 3-(2-methoxy-2-oxoethyl)-2-((2-((2-((5-methylisoxazol-3-yl)amino)-2-oxoethyl)thio)acetyl)imino)-2,3-dihydrobenzo[d]thiazole-6-carboxylate

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: 492.54

Molecular Weight (Monoisotopic): 492.0773

AlogP: 1.76

#Rotatable Bonds: 8

Polar Surface Area: 142.09

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -2.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays