US8470816, 635

ID: ALA3642175

PubChem CID: 68928842

Max Phase: Preclinical

Molecular Formula: C27H29Cl2F3N4O4

Molecular Weight: 601.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CCN(C(=O)C2CCN(C(=O)CO)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C27H29Cl2F3N4O4/c1-34(26(40)22-5-3-18(13-33-22)27(30,31)32)23-8-11-36(14-19(23)17-2-4-20(28)21(29)12-17)25(39)16-6-9-35(10-7-16)24(38)15-37/h2-5,12-13,16,19,23,37H,6-11,14-15H2,1H3/t19-,23+/m0/s1

Standard InChI Key:  XAZRLGKDSDARME-WMZHIEFXSA-N

Molfile:  

     RDKit          2D

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   -2.6024    2.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8299   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802   -3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8161   -3.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8969    0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  8  9  1  6
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  2 29  1  0
 29 30  2  0
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 31 32  2  0
 32 33  1  0
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 37 39  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3642175

   N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide

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: 601.45

Molecular Weight (Monoisotopic): 600.1518

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 94.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 0.98

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.56

Np Likeness Score: -1.31

References

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

Source

Source(1):

• BindingDB Database