N-(2((5-chloro-2-((4-(((5-((4-ethylpiperazin-1-yl)methyl)furan-2-yl)methyl)amino)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide

ID: ALA4744668

PubChem CID: 162648145

Max Phase: Preclinical

Molecular Formula: C30H37ClN8O4S

Molecular Weight: 641.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(CNc3ccc(Nc4ncc(Cl)c(Nc5ccccc5NS(C)(=O)=O)n4)c(OC)c3)o2)CC1

Standard InChI:  InChI=1S/C30H37ClN8O4S/c1-4-38-13-15-39(16-14-38)20-23-11-10-22(43-23)18-32-21-9-12-27(28(17-21)42-2)35-30-33-19-24(31)29(36-30)34-25-7-5-6-8-26(25)37-44(3,40)41/h5-12,17,19,32,37H,4,13-16,18,20H2,1-3H3,(H2,33,34,35,36)

Standard InChI Key:  JEXDGVOLZALTHD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744668

   ---

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: 641.20

Molecular Weight (Monoisotopic): 640.2347

AlogP: 5.34

#Rotatable Bonds: 13

Polar Surface Area: 136.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.67

CX Basic pKa: 7.56

CX LogP: 3.35

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.65

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