4-(4-[123I]iodophenyl)butanoyl-L-prolyl-2(S)-cyanopyrrolidine

ID: ALA3236274

Chembl Id: CHEMBL3236274

PubChem CID: 86765163

Max Phase: Preclinical

Molecular Formula: C20H24IN3O2

Molecular Weight: 465.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccc([123I])cc1

Standard InChI:  InChI=1S/C20H24IN3O2/c21-16-10-8-15(9-11-16)4-1-7-19(25)24-13-3-6-18(24)20(26)23-12-2-5-17(23)14-22/h8-11,17-18H,1-7,12-13H2/t17-,18-/m0/s1/i21-4

Standard InChI Key:  APZGOHLMCILMBL-HWCSPZAYSA-N

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: 465.34

Molecular Weight (Monoisotopic): 465.0913

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 64.41

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.92

References

1. Kallinen A, Todorov B, Kallionpää R, Bäck S, Sarparanta M, Raki M, García-Horsman JA, Bergström KA, Wallén EA, Männistö PT, Airaksinen AJ..  (2014)  Synthesis and biological evaluation of novel (123)I-labeled 4-(4-iodophenyl)butanoyl-L-prolyl-(2S)-pyrrolidines for imaging prolyl oligopeptidase in vivo.,  79  [PMID:24763264] [10.1016/j.ejmech.2014.04.014]

Source

Source(1):

• Scientific Literature