(R,Z)-N-(2-((3-((1H-imidazol-5-yl)methylene)-2-oxoindolin-5-yl)amino)-2-oxo-1-phenylethyl)-1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

ID: ALA5272809

Chembl Id: CHEMBL5272809

Max Phase: Preclinical

Molecular Formula: C33H24F2N6O4

Molecular Weight: 606.59

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(NC(=O)C(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1

Standard InChI:  InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-

Standard InChI Key:  XCPMMIISBZJPHR-MYYYXRDXSA-N

Alternative Forms

1. Parent:

   

   ALA5272809

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 606.59

Molecular Weight (Monoisotopic): 606.1827

AlogP: 4.50

#Rotatable Bonds: 8

Polar Surface Area: 137.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.03

CX Basic pKa: 6.64

CX LogP: 3.20

CX LogD: 3.15

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.50

References

1. Sun D, Zhao Y, Zhang S, Zhang L, Liu B, Ouyang L..  (2020)  Dual-target kinase drug design: Current strategies and future directions in cancer therapy.,  188  [PMID:31931340] [10.1016/j.ejmech.2019.112025]

Source

Source(1):

• Scientific Literature