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

ID: ALA4783947

Chembl Id: CHEMBL4783947

PubChem CID: 162624208

Max Phase: Preclinical

Molecular Formula: C25H23ClFN5O3

Molecular Weight: 495.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CNCCO)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

Standard InChI:  InChI=1S/C25H23ClFN5O3/c26-21-12-19(5-7-23(21)35-14-16-2-1-3-17(27)10-16)32-25-20-11-18(4-6-22(20)29-15-30-25)31-24(34)13-28-8-9-33/h1-7,10-12,15,28,33H,8-9,13-14H2,(H,31,34)(H,29,30,32)

Standard InChI Key:  XGQYDXDAYUFKRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783947

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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: 495.94

Molecular Weight (Monoisotopic): 495.1473

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 108.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: 7.96

CX LogP: 3.83

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.68

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