SID99356637

ID: ALA1894316

PubChem CID: 46902553

Max Phase: Preclinical

Molecular Formula: C27H31ClN4O4

Molecular Weight: 511.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)N1C[C@H](n2cc(COC(=O)c3ccccc3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H31ClN4O4/c1-2-3-5-10-26(34)31-17-24(25(33)15-23(31)19-11-13-21(28)14-12-19)32-16-22(29-30-32)18-36-27(35)20-8-6-4-7-9-20/h4,6-9,11-14,16,23-25,33H,2-3,5,10,15,17-18H2,1H3/t23-,24+,25+/m1/s1

Standard InChI Key:  WXXNFACMBMUTRV-DSITVLBTSA-N

Molfile:  

     RDKit          2D

 36 39  0  0  1  0  0  0  0  0999 V2000
   -4.6956   -0.2263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    3.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    1.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    2.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    3.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    3.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0594    2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4088   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0
 12  2  1  6
  3 16  2  0
  4 22  1  0
  4 26  1  0
  5 26  2  0
  6 11  1  0
  6 13  1  0
  6 16  1  0
  7  8  1  0
 10  7  1  1
  7 17  1  0
  8  9  2  0
  9 18  1  0
 10 12  1  0
 10 13  1  0
 11 14  1  0
 11 15  1  1
 12 14  1  0
 15 19  2  0
 15 20  1  0
 16 21  1  0
 17 18  2  0
 18 22  1  0
 19 23  1  0
 20 24  2  0
 21 27  1  0
 23 25  2  0
 24 25  1  0
 26 28  1  0
 27 31  1  0
 28 29  2  0
 28 30  1  0
 29 32  1  0
 30 33  2  0
 31 35  1  0
 32 34  2  0
 33 34  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1894316

   [1-[(3S,4S,6R)-6-(4-chlorophenyl)-1-hexanoyl-4-hydroxypiperidin-3-yl]triazol-4-yl]methyl 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: 511.02

Molecular Weight (Monoisotopic): 510.2034

AlogP: 4.74

#Rotatable Bonds: 9

Polar Surface Area: 97.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.04

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays