ID: ALA5285976

Max Phase: Preclinical

Molecular Formula: C26H25FN6O

Molecular Weight: 456.53

Representations

Canonical SMILES:  O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1

Standard InChI:  InChI=1S/C26H25FN6O/c27-21-3-5-22(6-4-21)33-11-8-19-16-20(2-7-24(19)33)25(34)32-17-23(18-32)30-12-14-31(15-13-30)26-28-9-1-10-29-26/h1-11,16,23H,12-15,17-18H2/i27-1

Standard InChI Key:  RLHONBOIUHNTIZ-FMLNDMEQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 456.53

Molecular Weight (Monoisotopic): 456.2074

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 57.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.70

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.81

References

1. Rong J, Mori W, Xia X, Schafroth MA, Zhao C, Van RS, Yamasaki T, Chen J, Xiao Z, Haider A, Ogasawara D, Hiraishi A, Shao T, Zhang Y, Chen Z, Pang F, Hu K, Xie L, Fujinaga M, Kumata K, Gou Y, Fang Y, Gu S, Wei H, Bao L, Xu H, Collier TL, Shao Y, Carson RE, Cravatt BF, Wang L, Zhang MR, Liang SH..  (2021)  Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold.,  64  (19.0): [PMID:34569803] [10.1021/acs.jmedchem.1c00747]

Source

Source(1):

• Scientific Literature