ID: ALA4776990

Max Phase: Preclinical

Molecular Formula: C28H26ClF3N6O2

Molecular Weight: 571.00

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H26ClF3N6O2/c1-37-9-11-38(12-10-37)16-26(39)35-19-5-7-24-22(14-19)27(34-17-33-24)36-20-6-8-25(23(29)15-20)40-21-4-2-3-18(13-21)28(30,31)32/h2-8,13-15,17H,9-12,16H2,1H3,(H,35,39)(H,33,34,36)

Standard InChI Key:  PUIFFTGBYMSMMX-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: 571.00

Molecular Weight (Monoisotopic): 570.1758

AlogP: 6.02

#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: 5.42

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.87

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