N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-amine

ID: ALA4793731

Chembl Id: CHEMBL4793731

PubChem CID: 162673523

Max Phase: Preclinical

Molecular Formula: C29H31ClFN5O2

Molecular Weight: 536.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1

Standard InChI:  InChI=1S/C29H31ClFN5O2/c1-35-11-13-36(14-12-35)10-3-15-37-24-7-8-27-25(18-24)29(33-20-32-27)34-23-6-9-28(26(30)17-23)38-19-21-4-2-5-22(31)16-21/h2,4-9,16-18,20H,3,10-15,19H2,1H3,(H,32,33,34)

Standard InChI Key:  IOOAKJXOWGDLDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793731

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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: 536.05

Molecular Weight (Monoisotopic): 535.2150

AlogP: 5.76

#Rotatable Bonds: 10

Polar Surface Area: 62.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.08

CX LogP: 5.54

CX LogD: 4.78

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.69

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