SID24795799

ID: ALA3213629

PubChem CID: 2936328

Max Phase: Preclinical

Molecular Formula: C23H25N3O4S

Molecular Weight: 439.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1

Standard InChI:  InChI=1S/C23H25N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-23-26(2)20(27)15-19(31-23)21(28)24-14-13-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,24,28)/b25-23-

Standard InChI Key:  FCJYLVGFQLVFCN-BZZOAKBMSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -3.8939   -0.7546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385    1.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -3.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865   -3.7630    0.0000 N   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
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.7636    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
   -5.1882   -3.0099    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
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    2.6909    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
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844   -5.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826   -6.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805   -7.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769   -8.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789   -8.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718   -9.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4737   -9.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702  -10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -4.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2 11  2  0
  3 14  2  0
  4 21  1  0
  4 25  1  0
  5 21  2  0
  6  9  1  0
  6 11  1  0
  6 18  1  0
  7  9  2  0
  7 13  1  0
  8 14  1  0
  8 22  1  0
 10 12  1  0
 10 14  1  0
 11 12  1  0
 13 16  2  0
 13 17  1  0
 15 19  2  0
 15 20  1  0
 15 21  1  0
 16 19  1  0
 17 20  2  0
 22 23  1  0
 23 24  1  0
 24 26  2  0
 24 27  1  0
 25 31  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213629

   Ethyl 4-[(3-methyl-4-oxo-6-{[(2-phenylethyl)amino]carbonyl}-1,3-thiazinan-2-ylidene)amino]benzoate

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: 439.54

Molecular Weight (Monoisotopic): 439.1566

AlogP: 3.17

#Rotatable Bonds: 7

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays