ID: ALA4781812

Max Phase: Preclinical

Molecular Formula: C24H21ClFN5O2

Molecular Weight: 465.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4cccc(F)c4)c(Cl)c3)c2c1

Standard InChI:  InChI=1S/C24H21ClFN5O2/c1-31(2)13-23(32)29-16-6-8-21-19(11-16)24(28-14-27-21)30-17-7-9-22(20(25)12-17)33-18-5-3-4-15(26)10-18/h3-12,14H,13H2,1-2H3,(H,29,32)(H,27,28,30)

Standard InChI Key:  YBLSPUQBCOIUTG-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: 465.92

Molecular Weight (Monoisotopic): 465.1368

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 7.14

CX LogP: 4.84

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.86

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