[11C]-N-Pyridin-[4-ylmethyl-3-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethoxy]propanamide

ID: ALA3113606

PubChem CID: 73053494

Max Phase: Preclinical

Molecular Formula: C28H34N4O3

Molecular Weight: 474.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]Oc1ccc(-c2ccccc2N2CCN(CCOCCC(=O)NCc3ccncc3)CC2)cc1

Standard InChI:  InChI=1S/C28H34N4O3/c1-34-25-8-6-24(7-9-25)26-4-2-3-5-27(26)32-17-15-31(16-18-32)19-21-35-20-12-28(33)30-22-23-10-13-29-14-11-23/h2-11,13-14H,12,15-22H2,1H3,(H,30,33)/i1-1

Standard InChI Key:  IAGKNQVEHDNSKG-BJUDXGSMSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.6459  -14.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748  -14.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893  -14.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026  -14.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150  -14.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192  -13.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050  -13.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863  -13.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169  -14.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025  -14.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -14.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025  -13.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353  -13.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880  -15.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735  -15.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608  -15.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468  -15.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463  -16.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658  -17.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769  -16.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6492  -13.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647  -13.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3683  -12.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504  -11.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377  -12.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435  -14.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246  -14.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186  -15.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6308  -15.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504  -15.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3529  -14.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6262  -16.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096  -17.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  7 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 15  1  0
 23 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 31 34  1  0
 34 35  1  0
M  ISO  1  35  11
M  END

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: 474.61

Molecular Weight (Monoisotopic): 474.2631

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 66.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 3.01

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.26

References

1. Lacivita E, Niso M, Hansen HD, Di Pilato P, Herth MM, Lehel S, Ettrup A, Montenegro L, Perrone R, Berardi F, Colabufo NA, Leopoldo M, Knudsen GM..  (2014)  Design, synthesis, radiolabeling and in vivo evaluation of potential positron emission tomography (PET) radioligands for brain imaging of the 5-HT₇ receptor.,  22  (5): [PMID:24508140] [10.1016/j.bmc.2014.01.016]

Source

Source(1):

• Scientific Literature