1-(4-((5-chloro-4-(quinolin-6-ylamino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea

ID: ALA4522024

PubChem CID: 155542876

Max Phase: Preclinical

Molecular Formula: C27H23ClN8O2

Molecular Weight: 526.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3ncccc3c2)n1

Standard InChI:  InChI=1S/C27H23ClN8O2/c1-38-24-13-20(34-27(37)32-15-17-4-2-10-29-14-17)7-9-23(24)35-26-31-16-21(28)25(36-26)33-19-6-8-22-18(12-19)5-3-11-30-22/h2-14,16H,15H2,1H3,(H2,32,34,37)(H2,31,33,35,36)

Standard InChI Key:  VYQUINABWYPART-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4522024

   ---

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: 526.99

Molecular Weight (Monoisotopic): 526.1632

AlogP: 5.89

#Rotatable Bonds: 8

Polar Surface Area: 125.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.75

CX Basic pKa: 5.21

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.79

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