SID50112086

ID: ALA3392351

PubChem CID: 24868019

Max Phase: Preclinical

Molecular Formula: C31H35N3O3S

Molecular Weight: 529.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCN(C(Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C31H35N3O3S/c1-24-16-21-34(38(36,37)30-15-9-8-14-28(24)30)29(22-25-10-4-2-5-11-25)31(35)32-27-17-19-33(20-18-27)23-26-12-6-3-7-13-26/h2-15,27,29H,1,16-23H2,(H,32,35)

Standard InChI Key:  OQYCUGXWXOUKRK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 42  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    1.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    2.3415    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
    4.3810    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    4.8165    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
    1.1807    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1519    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811    3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    5.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3811   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    6.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    5.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  5  1  0
  1  8  1  0
  4 14  2  0
  5 10  1  0
  5 12  1  0
  6 14  1  0
  6 22  1  0
  7 27  1  0
  7 28  1  0
  7 31  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  1  0
 22 26  1  0
 23 29  1  0
 24 30  2  0
 25 27  1  0
 26 28  1  0
 29 32  2  0
 30 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 34 36  1  0
 35 37  2  0
 36 38  2  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392351

   N-(1-benzylpiperidin-4-yl)-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: 529.71

Molecular Weight (Monoisotopic): 529.2399

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 4.46

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays