3-((5-chloro-2-((2-methoxy-4-(3-(pyridin-3-ylmethyl)ureido)phenyl)amino)pyrimidin-4-yl)amino)-N-isopropylbenzenesulfonamide

ID: ALA4520614

PubChem CID: 155542282

Max Phase: Preclinical

Molecular Formula: C27H29ClN8O4S

Molecular Weight: 597.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(S(=O)(=O)NC(C)C)c2)n1

Standard InChI:  InChI=1S/C27H29ClN8O4S/c1-17(2)36-41(38,39)21-8-4-7-19(12-21)32-25-22(28)16-30-26(35-25)34-23-10-9-20(13-24(23)40-3)33-27(37)31-15-18-6-5-11-29-14-18/h4-14,16-17,36H,15H2,1-3H3,(H2,31,33,37)(H2,30,32,34,35)

Standard InChI Key:  JWQOGDHCQLIRLN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520614

   ---

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: 597.10

Molecular Weight (Monoisotopic): 596.1721

AlogP: 5.03

#Rotatable Bonds: 11

Polar Surface Area: 159.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.19

CX Basic pKa: 4.82

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -2.08

References

1. Chen H, Li R, Ning X, Zhao X, Jin Y, Yin Y..  (2019)  Synthesis and anti-tumor efficacy of novel 2, 4-diarylaminopyrimidine derivatives bearing N-(3-pyridinylmethyl) urea moiety as anaplastic lymphoma kinase inhibitors.,  178  [PMID:31177074] [10.1016/j.ejmech.2019.05.060]

Source

Source(1):

• Scientific Literature