[125I]1-(2-iodophenyl)-4-cyano-5-(4-methoxyphenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxylate

ID: ALA1079079

PubChem CID: 44471685

Max Phase: Preclinical

Molecular Formula: C23H22IN5O2

Molecular Weight: 527.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccccc2[125I])cc1

Standard InChI:  InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)/i24-2

Standard InChI Key:  WGIPGQAPFNVWIX-XXFZXMJFSA-N

Molfile:  

     RDKit          2D

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   -3.3029   -4.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7273   -3.6512    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1  31 125
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: 527.37

Molecular Weight (Monoisotopic): 527.0818

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 83.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.73

CX Basic pKa: 1.14

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.26

References

1. Donohue SR, Varnäs K, Jia Z, Gulyás B, Pike VW, Halldin C..  (2009)  Synthesis and in vitro autoradiographic evaluation of a novel high-affinity radioiodinated ligand for imaging brain cannabinoid subtype-1 receptors.,  19  (21): [PMID:19767206] [10.1016/j.bmcl.2009.08.092]

Source

Source(1):

• Scientific Literature