N-(2-((5-chloro-2-((2-methoxy-4-(((5-(piperidin-1-ylmethyl)furan-2-yl)methyl)amino)phenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide

ID: ALA4744461

PubChem CID: 162648034

Max Phase: Preclinical

Molecular Formula: C29H34ClN7O4S

Molecular Weight: 612.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NCc2ccc(CN3CCCCC3)o2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C29H34ClN7O4S/c1-40-27-16-20(31-17-21-11-12-22(41-21)19-37-14-6-3-7-15-37)10-13-26(27)34-29-32-18-23(30)28(35-29)33-24-8-4-5-9-25(24)36-42(2,38)39/h4-5,8-13,16,18,31,36H,3,6-7,14-15,17,19H2,1-2H3,(H2,32,33,34,35)

Standard InChI Key:  MQFRVLYTVZHSSV-UHFFFAOYSA-N

Molfile:  

 
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 41 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744461

   ---

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

Calculated Properties

Molecular Weight: 612.16

Molecular Weight (Monoisotopic): 611.2082

AlogP: 6.19

#Rotatable Bonds: 12

Polar Surface Area: 133.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.67

CX Basic pKa: 8.17

CX LogP: 3.86

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -1.63

References

1. Guo M,Zuo D,Zhao T,Li X,Cao J,Qiu Y,Wei S,Zhai X.  (2021)  Structure-based optimization identified novel furyl-containing 2,4-diarylaminopyrimidine analogues as ALK/ROS1 dual inhibitors with anti-mutation effects.,  214  [PMID:33581554] [10.1016/j.ejmech.2021.113259]

Source

Source(1):

• Scientific Literature