(S)-6-(4-fluorophenoxy)-3-((1-[11C]methylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one

ID: ALA1765655

Chembl Id: CHEMBL1765655

PubChem CID: 53248757

Max Phase: Preclinical

Molecular Formula: C28H28FN3O2

Molecular Weight: 457.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN([11CH3])C1

Standard InChI:  InChI=1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1/i2-1

Standard InChI Key:  ATLUABUPBCVRHD-KTMLBACSSA-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: 457.55

Molecular Weight (Monoisotopic): 457.2166

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 47.36

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.64

CX LogP: 5.54

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.11

References

1. Potter R, Horti AG, Ravert HT, Holt DP, Finley P, Scheffel U, Dannals RF, Wahl RL..  (2011)  Synthesis and in vivo evaluation of (S)-6-(4-fluorophenoxy)-3-((1-[11C]methylpiperidin-3-yl)methyl)-2-o-tolylquinazolin-4(3H)-one, a potential PET tracer for growth hormone secretagogue receptor (GHSR).,  19  (7): [PMID:21388815] [10.1016/j.bmc.2011.02.021]

Source

Source(1):

• Scientific Literature