1-(1-(2-(2-(2-fluoroethoxy)-4-(piperidin-4-yloxy)phenyl)acetyl)piperidin-4-yl)-3,4-dihydroquinolin-2(1H)-one hydrochloride

ID: ALA2424668

Chembl Id: CHEMBL2424668

PubChem CID: 73350822

Max Phase: Preclinical

Molecular Formula: C29H37ClFN3O4

Molecular Weight: 509.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1

Standard InChI:  InChI=1S/C29H36FN3O4.ClH/c30-13-18-36-27-20-25(37-24-9-14-31-15-10-24)7-5-22(27)19-29(35)32-16-11-23(12-17-32)33-26-4-2-1-3-21(26)6-8-28(33)34;/h1-5,7,20,23-24,31H,6,8-19H2;1H

Standard InChI Key:  HFIBXPRICKKJTF-UHFFFAOYSA-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: 509.62

Molecular Weight (Monoisotopic): 509.2690

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 71.11

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.82

CX LogP: 2.00

CX LogD: -0.36

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.59

Np Likeness Score: -0.57

References

1. Smith AL, Freeman SM, Voll RJ, Young LJ, Goodman MM..  (2013)  Investigation of an F-18 oxytocin receptor selective ligand via PET imaging.,  23  (19): [PMID:23978650] [10.1016/j.bmcl.2013.07.045]

Source

Source(1):

• Scientific Literature