ID: ALA4793314

Max Phase: Preclinical

Molecular Formula: C26H25ClFN5O2

Molecular Weight: 493.97

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H25ClFN5O2/c1-3-33(4-2)15-25(34)31-18-8-10-23-21(13-18)26(30-16-29-23)32-19-9-11-24(22(27)14-19)35-20-7-5-6-17(28)12-20/h5-14,16H,3-4,15H2,1-2H3,(H,31,34)(H,29,30,32)

Standard InChI Key:  ZTMUVIGXUQAIFN-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: 493.97

Molecular Weight (Monoisotopic): 493.1681

AlogP: 6.24

#Rotatable Bonds: 9

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: 7.70

CX LogP: 5.55

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.90

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