N-(4-((5-chloro-4-((3-methoxy-4-morpholinophenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

ID: ALA4560322

PubChem CID: 141759662

Max Phase: Preclinical

Molecular Formula: C32H34ClN7O4

Molecular Weight: 616.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCc3ccccc3C2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1

Standard InChI:  InChI=1S/C32H34ClN7O4/c1-42-28-17-24(36-32(41)40-12-11-21-5-3-4-6-22(21)20-40)7-9-26(28)37-31-34-19-25(33)30(38-31)35-23-8-10-27(29(18-23)43-2)39-13-15-44-16-14-39/h3-10,17-19H,11-16,20H2,1-2H3,(H,36,41)(H2,34,35,37,38)

Standard InChI Key:  ATBSTPYFKQNQRO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560322

   ---

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: 616.12

Molecular Weight (Monoisotopic): 615.2361

AlogP: 6.06

#Rotatable Bonds: 8

Polar Surface Area: 113.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.74

CX Basic pKa: 3.24

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -1.70

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