N-(4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)-quinazolin-6-yl)-2-((2-hydroxyethyl)amino)Acetamide

ID: ALA4782561

Chembl Id: CHEMBL4782561

PubChem CID: 162624257

Max Phase: Preclinical

Molecular Formula: C30H25ClFN5O3

Molecular Weight: 558.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1

Standard InChI:  InChI=1S/C30H25ClFN5O3/c31-26-16-23(9-11-28(26)40-24-3-1-2-21(32)14-24)36-29-25-15-22(8-10-27(25)34-18-35-29)37-30(39)20-6-4-19(5-7-20)17-33-12-13-38/h1-11,14-16,18,33,38H,12-13,17H2,(H,37,39)(H,34,35,36)

Standard InChI Key:  XLTBCEXDNJRORO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782561

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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: 558.01

Molecular Weight (Monoisotopic): 557.1630

AlogP: 6.29

#Rotatable Bonds: 10

Polar Surface Area: 108.40

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.64

CX LogP: 5.67

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -1.48

References

1. Elwaie TA,Abbas SE,Aly EI,George RF,Ali H,Kraiouchkine N,Abdelwahed KS,Fandy TE,El Sayed KA,Abd Elmageed ZY,Ali HI.  (2020)  HER2 Kinase-Targeted Breast Cancer Therapy: Design, Synthesis, and In Vitro and In Vivo Evaluation of Novel Lapatinib Congeners as Selective and Potent HER2 Inhibitors with Favorable Metabolic Stability.,  63  (24.0): [PMID:33314925] [10.1021/acs.jmedchem.0c01647]

Source

Source(1):

• Scientific Literature