US9040518, 65

ID: ALA3658911

PubChem CID: 67466861

Max Phase: Preclinical

Molecular Formula: C27H38N2O5S

Molecular Weight: 502.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1(CCCC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2C(c2ccccc2)N1

Standard InChI:  InChI=1S/C27H38N2O5S/c1-4-6-13-27(14-7-5-2)19-35(32,33)24-15-21(17-28-18-25(30)31)23(34-3)16-22(24)26(29-27)20-11-9-8-10-12-20/h8-12,15-16,26,28-29H,4-7,13-14,17-19H2,1-3H3,(H,30,31)

Standard InChI Key:  KBZOLELTOAPIRR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.2333    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2877    7.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    6.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6526   -0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6852   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -2.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6237   -4.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -5.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
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 11 12  2  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 16 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 14  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3658911

   N-{[3,3-dibutyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}glycine

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: 502.68

Molecular Weight (Monoisotopic): 502.2501

AlogP: 4.45

#Rotatable Bonds: 12

Polar Surface Area: 104.73

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.73

CX Basic pKa: 8.26

CX LogP: 2.04

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.19

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database