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

ID: ALA4744925

PubChem CID: 162647808

Max Phase: Preclinical

Molecular Formula: C28H33ClN6O4S2

Molecular Weight: 617.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(CSc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)c(OC)c2)o1

Standard InChI:  InChI=1S/C28H33ClN6O4S2/c1-5-35(6-2)17-19-11-12-20(39-19)18-40-21-13-14-25(26(15-21)38-3)32-28-30-16-22(29)27(33-28)31-23-9-7-8-10-24(23)34-41(4,36)37/h7-16,34H,5-6,17-18H2,1-4H3,(H2,30,31,32,33)

Standard InChI Key:  UHLCVNSHMWCMPU-UHFFFAOYSA-N

Molfile:  

 
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   33.2369  -12.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5291  -12.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6502  -10.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1472   -9.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4122   -7.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  2  0
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 35 31  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 41  1  0
 38 39  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744925

   ---

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: 617.20

Molecular Weight (Monoisotopic): 616.1693

AlogP: 6.72

#Rotatable Bonds: 14

Polar Surface Area: 121.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.67

CX Basic pKa: 8.33

CX LogP: 4.59

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -1.70

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