ID: ALA4754866

Max Phase: Preclinical

Molecular Formula: C27H26ClFN6O2

Molecular Weight: 521.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(Oc5cccc(F)c5)c(Cl)c4)c3c2)CC1

Standard InChI:  InChI=1S/C27H26ClFN6O2/c1-34-9-11-35(12-10-34)16-26(36)32-19-5-7-24-22(14-19)27(31-17-30-24)33-20-6-8-25(23(28)15-20)37-21-4-2-3-18(29)13-21/h2-8,13-15,17H,9-12,16H2,1H3,(H,32,36)(H,30,31,33)

Standard InChI Key:  TZVBXEUVFSSVAB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 521.00

Molecular Weight (Monoisotopic): 520.1790

AlogP: 5.14

#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: 4.68

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.97

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