2-({2-(1-fluorocyclobutyl)-4-[4-(2-methoxy-phenyl)piperidin-1-yl]quinazolin-6-yl}methylamino)ethanol

ID: ALA4454815

Chembl Id: CHEMBL4454815

PubChem CID: 118610423

Max Phase: Preclinical

Molecular Formula: C27H33FN4O2

Molecular Weight: 464.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1

Standard InChI:  InChI=1S/C27H33FN4O2/c1-31(16-17-33)20-8-9-23-22(18-20)25(30-26(29-23)27(28)12-5-13-27)32-14-10-19(11-15-32)21-6-3-4-7-24(21)34-2/h3-4,6-9,18-19,33H,5,10-17H2,1-2H3

Standard InChI Key:  MMDSVKYAQRIDEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454815

   US10118902, Example 59

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 464.59

Molecular Weight (Monoisotopic): 464.2588

AlogP: 4.80

#Rotatable Bonds: 7

Polar Surface Area: 61.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.61

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.93

References

1. Pinkerton AB, Peddibhotla S, Yamamoto F, Slosky LM, Bai Y, Maloney P, Hershberger P, Hedrick MP, Falter B, Ardecky RJ, Smith LH, Chung TDY, Jackson MR, Caron MG, Barak LS..  (2019)  Discovery of β-Arrestin Biased, Orally Bioavailable, and CNS Penetrant Neurotensin Receptor 1 (NTR1) Allosteric Modulators.,  62  (17): [PMID:31390201] [10.1021/acs.jmedchem.9b00340]

Source

Source(1):

• Scientific Literature