3-(4-morpholinophenyl)-6-(quinolin-4-yl)quinazolin-4(3H)-one

ID: ALA4244382

PubChem CID: 133107911

Max Phase: Preclinical

Molecular Formula: C27H22N4O2

Molecular Weight: 434.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2

Standard InChI Key:  MTDJGYWCNQTZLJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4244382

   ---

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: 434.50

Molecular Weight (Monoisotopic): 434.1743

AlogP: 4.44

#Rotatable Bonds: 3

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.00

References

1. Hudson L, Mui J, Vázquez S, Carvalho DM, Williams E, Jones C, Bullock AN, Hoelder S..  (2018)  Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.,  61  (16): [PMID:30085668] [10.1021/acs.jmedchem.8b00782]

Source

Source(1):

• Scientific Literature