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

ID: ALA4796265

Chembl Id: CHEMBL4796265

PubChem CID: 162673490

Max Phase: Preclinical

Molecular Formula: C28H28ClFN6O2

Molecular Weight: 535.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1

Standard InChI:  InChI=1S/C28H28ClFN6O2/c1-35-9-11-36(12-10-35)16-27(37)33-21-5-7-25-23(14-21)28(32-18-31-25)34-22-6-8-26(24(29)15-22)38-17-19-3-2-4-20(30)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,33,37)(H,31,32,34)

Standard InChI Key:  UQFHMEVGZKHGGF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796265

   ---

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: 535.02

Molecular Weight (Monoisotopic): 534.1946

AlogP: 4.93

#Rotatable Bonds: 8

Polar Surface Area: 82.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 7.21

CX LogP: 4.75

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -2.01

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