N-(4-((3-Chloro-4-(m-tolyloxy)phenyl)amino)quinazolin-6-yl)-2-(4-methylpiperazin-1-yl)acetamide

ID: ALA4763836

Chembl Id: CHEMBL4763836

PubChem CID: 162662079

Max Phase: Preclinical

Molecular Formula: C28H29ClN6O2

Molecular Weight: 517.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2ccc(Nc3ncnc4ccc(NC(=O)CN5CCN(C)CC5)cc34)cc2Cl)c1

Standard InChI:  InChI=1S/C28H29ClN6O2/c1-19-4-3-5-22(14-19)37-26-9-7-21(16-24(26)29)33-28-23-15-20(6-8-25(23)30-18-31-28)32-27(36)17-35-12-10-34(2)11-13-35/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,32,36)(H,30,31,33)

Standard InChI Key:  PJCKGQSBZSWGEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763836

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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: 517.03

Molecular Weight (Monoisotopic): 516.2041

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 82.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.31

CX Basic pKa: 7.21

CX LogP: 5.05

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.83

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