2-((4-(1-[11C]Methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl)phenoxy)methyl)-quinoline

ID: ALA1684440

PubChem CID: 51351520

Max Phase: Preclinical

Molecular Formula: C25H20N4O

Molecular Weight: 392.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [11CH3]n1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1

Standard InChI:  InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3/i1-1

Standard InChI Key:  AZEXWHKOMMASPA-BJUDXGSMSA-N

Molfile:  

     RDKit          2D

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    1.7827  -14.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879  -14.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731  -15.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509  -16.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436  -15.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214  -16.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839  -15.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690  -14.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532  -14.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605  -14.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048  -14.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166  -14.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290  -14.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477  -13.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613  -13.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567  -14.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405  -14.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342  -12.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5202  -13.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481  -13.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800  -12.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751  -12.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060  -10.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054  -11.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775  -11.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502  -12.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508  -11.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797  -11.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8562  -12.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 10  1  0
  5 10  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 13  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 22 26  1  0
 19 30  1  0
 16 21  1  0
 11 12  1  0
  2 11  1  0
M  ISO  1  30  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: 392.46

Molecular Weight (Monoisotopic): 392.1637

AlogP: 5.28

#Rotatable Bonds: 5

Polar Surface Area: 52.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.31

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.16

References

1. Tu Z, Fan J, Li S, Jones LA, Cui J, Padakanti PK, Xu J, Zeng D, Shoghi KI, Perlmutter JS, Mach RH..  (2011)  Radiosynthesis and in vivo evaluation of [11C]MP-10 as a PET probe for imaging PDE10A in rodent and non-human primate brain.,  19  (5): [PMID:21315609] [10.1016/j.bmc.2011.01.032]

2. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH..  (2021)  Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery.,  64  (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115]

Source

Source(1):

• Scientific Literature