SID24808427

ID: ALA3214394

PubChem CID: 3141795

Max Phase: Preclinical

Molecular Formula: C21H22FN3O4S

Molecular Weight: 431.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OC

Standard InChI:  InChI=1S/C21H22FN3O4S/c1-28-16-8-3-13(11-17(16)29-2)9-10-25-19(26)12-18(20(23)27)30-21(25)24-15-6-4-14(22)5-7-15/h3-8,11,18H,9-10,12H2,1-2H3,(H2,23,27)/b24-21-

Standard InChI Key:  GBNDADKKVZCDAO-FLFQWRMESA-N

Molfile:  

     RDKit          2D

 30 32  0  0  1  0  0  0  0  0999 V2000
   -6.4995    3.7432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    9.4473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0951    4.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    3.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1370    3.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    5.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0967    3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    6.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    7.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 12  1  0
  2 26  1  0
  3 11  2  0
  4 19  1  0
  4 29  1  0
  5 16  2  0
  6 20  1  0
  6 30  1  0
  7 10  1  0
  7 11  1  0
  7 14  1  0
  8 10  2  0
  8 15  1  0
  9 16  1  0
 11 13  1  0
 12 13  1  0
 12 16  1  0
 14 18  1  0
 15 23  2  0
 15 24  1  0
 17 18  1  0
 17 21  1  0
 17 22  2  0
 19 20  1  0
 19 21  2  0
 20 25  2  0
 22 25  1  0
 23 27  1  0
 24 28  2  0
 26 27  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3214394

   (2Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide

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: 431.49

Molecular Weight (Monoisotopic): 431.1315

AlogP: 2.89

#Rotatable Bonds: 7

Polar Surface Area: 94.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays