SID24402855

ID: ALA1704945

PubChem CID: 16024437

Max Phase: Preclinical

Molecular Formula: C25H29N3O6S

Molecular Weight: 499.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1

Standard InChI:  InChI=1S/C25H29N3O6S/c1-2-34-25(31)18-6-8-20(9-7-18)26-24(30)17-12-14-28(15-13-17)35(32,33)21-10-11-22-19(16-21)4-3-5-23(29)27-22/h6-11,16-17H,2-5,12-15H2,1H3,(H,26,30)(H,27,29)

Standard InChI Key:  VOTCIKSQBCCBTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.9493   -3.4540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -2.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -4.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914   -0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0564   -5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -3.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -5.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -2.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8059   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   -3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   -5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  8  1  0
  1 11  1  0
  4 22  2  0
  5 24  2  0
  6 33  1  0
  6 34  1  0
  7 33  2  0
  8 16  1  0
  8 17  1  0
  9 14  1  0
  9 24  1  0
 10 22  1  0
 10 25  1  0
 11 13  2  0
 11 15  1  0
 12 13  1  0
 12 14  2  0
 12 23  1  0
 14 18  1  0
 15 18  2  0
 16 20  1  0
 17 21  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 23 26  1  0
 24 27  1  0
 25 29  2  0
 25 30  1  0
 26 27  1  0
 28 31  2  0
 28 32  1  0
 28 33  1  0
 29 31  1  0
 30 32  2  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1704945

   Ethyl 4-[[1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-4-carbonyl]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: 499.59

Molecular Weight (Monoisotopic): 499.1777

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.89

CX Basic pKa: ┄

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays