SID14732018

ID: ALA1440794

PubChem CID: 2903347

Max Phase: Preclinical

Molecular Formula: C25H34N2O5

Molecular Weight: 442.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2)c(OC)c1

Standard InChI:  InChI=1S/C25H34N2O5/c1-29-21-7-6-20(23(16-21)31-3)17-27-13-10-19(11-14-27)25(28)26-12-9-18-5-8-22(30-2)24(15-18)32-4/h5-8,15-16,19H,9-14,17H2,1-4H3,(H,26,28)

Standard InChI Key:  YSVMFHHFPYTTLR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1308    3.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    3.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    3.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    3.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    4.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 29  1  0
  2 12  1  0
  2 31  1  0
  3 15  1  0
  3 30  1  0
  4 16  1  0
  4 32  1  0
  5 20  2  0
  6 10  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 28  1  0
  8  9  1  0
  8 10  1  0
  8 14  2  0
  9 13  2  0
 11 20  1  0
 11 22  1  0
 11 23  1  0
 12 13  1  0
 12 21  2  0
 14 21  1  0
 15 16  1  0
 15 24  2  0
 16 25  2  0
 17 24  1  0
 17 26  2  0
 17 27  1  0
 18 22  1  0
 19 23  1  0
 25 26  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1440794

   1-(2,4-dimethoxybenzyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-piperidinecarboxamide

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: 442.56

Molecular Weight (Monoisotopic): 442.2468

AlogP: 3.29

#Rotatable Bonds: 10

Polar Surface Area: 69.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 2.79

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays