1-(4-((5-chloro-4-((1-methyl-1H-indazol-5-yl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea

ID: ALA4538143

PubChem CID: 155548978

Max Phase: Preclinical

Molecular Formula: C26H24ClN9O2

Molecular Weight: 529.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc3c(cnn3C)c2)n1

Standard InChI:  InChI=1S/C26H24ClN9O2/c1-36-22-8-6-18(10-17(22)14-31-36)32-24-20(27)15-29-25(35-24)34-21-7-5-19(11-23(21)38-2)33-26(37)30-13-16-4-3-9-28-12-16/h3-12,14-15H,13H2,1-2H3,(H2,30,33,37)(H2,29,32,34,35)

Standard InChI Key:  MLLMJKODSGXPRZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   43.0240  -10.8603    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538143

   ---

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: 529.99

Molecular Weight (Monoisotopic): 529.1741

AlogP: 5.23

#Rotatable Bonds: 8

Polar Surface Area: 130.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.74

CX Basic pKa: 4.82

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -1.95

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