SID50112160

ID: ALA3392566

PubChem CID: 24868060

Max Phase: Preclinical

Molecular Formula: C26H26N2O4S

Molecular Weight: 462.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCN(C(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C26H26N2O4S/c1-19-16-17-28(33(30,31)25-11-7-6-10-23(19)25)24(18-20-8-4-3-5-9-20)26(29)27-21-12-14-22(32-2)15-13-21/h3-15,24H,1,16-18H2,2H3,(H,27,29)

Standard InChI Key:  VVTDYXPQQUPOMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 36  0  0  1  0  0  0  0  0999 V2000
    2.2704    1.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    1.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    1.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  6  1  0
  1  8  1  0
  4 14  2  0
  5 27  1  0
  5 33  1  0
  6 10  1  0
  6 12  1  0
  7 14  1  0
  7 22  1  0
  8  9  1  0
  8 13  2  0
  9 11  1  0
  9 16  2  0
 10 14  1  0
 10 17  1  0
 11 15  1  0
 11 21  2  0
 12 15  1  0
 13 18  1  0
 16 19  1  0
 17 20  1  0
 18 19  2  0
 20 23  2  0
 20 24  1  0
 22 25  2  0
 22 26  1  0
 23 30  1  0
 24 31  2  0
 25 28  1  0
 26 29  2  0
 27 28  2  0
 27 29  1  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392566

   N-(4-methoxyphenyl)-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)-3-phenylpropanamide

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: 462.57

Molecular Weight (Monoisotopic): 462.1613

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays