2-{[4-[4-(2-Methoxyphenyl)-piperidin-1-yl]-2-(1-methylcyclobutyl)quinazolin-6-yl]methylamino}ethanol

ID: ALA4438637

Chembl Id: CHEMBL4438637

PubChem CID: 118617724

Max Phase: Preclinical

Molecular Formula: C28H36N4O2

Molecular Weight: 460.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H36N4O2/c1-28(13-6-14-28)27-29-24-10-9-21(31(2)17-18-33)19-23(24)26(30-27)32-15-11-20(12-16-32)22-7-4-5-8-25(22)34-3/h4-5,7-10,19-20,33H,6,11-18H2,1-3H3

Standard InChI Key:  IYXHEPYZZHBMIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438637

   US10118902, Example 70

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: 460.62

Molecular Weight (Monoisotopic): 460.2838

AlogP: 4.89

#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: 5.53

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.72

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