4-[N-acryloyl-(4-chloro-2-fluorophenyl)amino]-6-[3-(morpholin-4-yl)propyloxy]-7-methoxyquinazoline

ID: ALA4475780

PubChem CID: 155537733

Max Phase: Preclinical

Molecular Formula: C25H26ClFN4O4

Molecular Weight: 500.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)N(c1ccc(Cl)cc1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12

Standard InChI:  InChI=1S/C25H26ClFN4O4/c1-3-24(32)31(21-6-5-17(26)13-19(21)27)25-18-14-23(22(33-2)15-20(18)28-16-29-25)35-10-4-7-30-8-11-34-12-9-30/h3,5-6,13-16H,1,4,7-12H2,2H3

Standard InChI Key:  NUEKSAINFNILIQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475780

   ---

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: 500.96

Molecular Weight (Monoisotopic): 500.1627

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 3.83

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.39

References

1. Wu KD, Chen GS, Liu JR, Hsieh CE, Chern JW..  (2019)  Acrylamide Functional Group Incorporation Improves Drug-like Properties: An Example with EGFR Inhibitors.,  10  (1): [PMID:30655941] [10.1021/acsmedchemlett.8b00270]

Source

Source(1):

• Scientific Literature