(1-(4-fluorophenyl)-1H-indol-5-yl)(3-(4-(pyrimidin-2-yl)piperazin-1-yl)azetidin-1-yl)methanone

ID: ALA5274306

Chembl Id: CHEMBL5274306

Max Phase: Preclinical

Molecular Formula: C26H25FN6O

Molecular Weight: 456.53

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(ccn2-c2ccc(F)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

Standard InChI Key:  RLHONBOIUHNTIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274306

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2. Alternative Forms:

   

   ALA5274306

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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

Calculated 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: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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