US8470816, 251a

ID: ALA3642164

PubChem CID: 68870105

Max Phase: Preclinical

Molecular Formula: C27H30Cl3N3O3

Molecular Weight: 550.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)c3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1

Standard InChI:  InChI=1S/C27H30Cl3N3O3/c1-17(34)32-12-9-19(10-13-32)27(36)33-14-11-25(22(16-33)20-5-8-23(29)24(30)15-20)31(2)26(35)18-3-6-21(28)7-4-18/h3-8,15,19,22,25H,9-14,16H2,1-2H3/t22-,25+/m0/s1

Standard InChI Key:  RPTJPWCOBZLMMD-WIOPSUGQSA-N

Molfile:  

     RDKit          2D

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   -0.0066   -7.2009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4920   -0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7876   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -2.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299   -0.9266    0.0000 C   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
    3.8969    0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7985   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4995   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
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  6 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3642164

   N-[(3R,4R)-1-[(1-acetylpiperidin-4-yl)carbonyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-chloro-N-methylbenzamide

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: 550.91

Molecular Weight (Monoisotopic): 549.1353

AlogP: 5.36

#Rotatable Bonds: 4

Polar Surface Area: 60.93

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.20

References

1.  (2013)  Nitrogen-containing heterocyclic compound and use thereof, 

Source

Source(1):

• BindingDB Database