5-chloro-N4-(2-isopropylsulfonylphenyl)-N2-[5-methyl-4-(4-piperidyl)-2-[1,2,2,2-tetradeuterio-1-(trideuteriomethyl)ethoxy]phenyl]pyrimidine-2,4-diamine

ID: ALA4476089

Cas Number: 1632484-77-5

PubChem CID: 86292464

Product Number: C650929, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H36ClN5O3S

Molecular Weight: 558.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])C([2H])(Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C([2H])([2H])[2H]

Standard InChI:  InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)/i1D3,2D3,17D

Standard InChI Key:  VERWOWGGCGHDQE-WFBMWZOZSA-N

Molfile:  

 
     RDKit          2D

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M  ISO  7  37   2  40   2  41   2  42   2  43   2  44   2  45   2
M  END

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: 558.15

Molecular Weight (Monoisotopic): 557.2227

AlogP: 6.36

#Rotatable Bonds: 9

Polar Surface Area: 105.24

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: 10.07

CX LogP: 5.81

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.18

References

1. Das D, Wang J, Li Y, Shi J, Hong J..  (2019)  Design, synthesis of orally bioavailable novel anaplastic lymphoma kinase (ALK) inhibitor diphenylaminopyrimidine analogs and efficacy study on NCI-H2228 xenografts mice model.,  29  (12): [PMID:31005443] [10.1016/j.bmcl.2019.04.012]

Source

Source(1):

• Scientific Literature