N-(5-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl)propionamide

ID: ALA4161872

Chembl Id: CHEMBL4161872

PubChem CID: 145959451

Max Phase: Preclinical

Molecular Formula: C29H38ClN7O4S

Molecular Weight: 616.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1

Standard InChI:  InChI=1S/C29H38ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-13-9-12-36(4)14-15-37)34-29-31-18-20(30)28(35-29)33-21-10-7-8-11-26(21)42(39,40)19(2)3/h7-8,10-11,16-19H,6,9,12-15H2,1-5H3,(H,32,38)(H2,31,33,34,35)

Standard InChI Key:  SETLTRHALMAJFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161872

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 616.19

Molecular Weight (Monoisotopic): 615.2395

AlogP: 5.30

#Rotatable Bonds: 10

Polar Surface Area: 128.79

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.57

CX Basic pKa: 8.58

CX LogP: 4.52

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -1.70

References

1. Chen Y, Wu J, Wang A, Qi Z, Jiang T, Chen C, Zou F, Hu C, Wang W, Wu H, Hu Z, Wang W, Wang B, Wang L, Ren T, Zhang S, Liu Q, Liu J..  (2017)  Discovery of N-(5-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)phenyl)acrylamide (CHMFL-ALK/EGFR-050) as a potent ALK/EGFR dual kinase inhibitor capable of overcoming a variety of ALK/EGFR associated drug resistant mutants in NSCLC.,  139  [PMID:28850922] [10.1016/j.ejmech.2017.08.035]

Source

Source(1):

• Scientific Literature