5-Chloro-N2-(2-isoprpoxy-5-methyl-4-(2-fluoroethylpiperidin-4-yl)phenyl)-N4-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine

ID: ALA4532807

PubChem CID: 155547358

Max Phase: Preclinical

Molecular Formula: C30H39ClFN5O3S

Molecular Weight: 604.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCF)CC1

Standard InChI:  InChI=1S/C30H39ClFN5O3S/c1-19(2)40-27-17-23(22-10-13-37(14-11-22)15-12-32)21(5)16-26(27)35-30-33-18-24(31)29(36-30)34-25-8-6-7-9-28(25)41(38,39)20(3)4/h6-9,16-20,22H,10-15H2,1-5H3,(H2,33,34,35,36)

Standard InChI Key:  BYNZLZOXQBQWOU-UHFFFAOYSA-N

Molfile:  

 
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   30.2120  -15.3947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   39.4059  -14.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Alternative Forms:

   

   ALA4532807

   ---

2. Parent:

   

   ALA4532807

   ---

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: 604.19

Molecular Weight (Monoisotopic): 603.2446

AlogP: 7.04

#Rotatable Bonds: 11

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa: 7.69

CX LogP: 6.54

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.42

References

1. Radaram B, Pisaneschi F, Rao Y, Yang P, Piwnica-Worms D, Alauddin MM..  (2019)  Novel derivatives of anaplastic lymphoma kinase inhibitors: Synthesis, radiolabeling, and preliminary biological studies of fluoroethyl analogues of crizotinib, alectinib, and ceritinib.,  182  [PMID:31425908] [10.1016/j.ejmech.2019.111571]

Source

Source(1):

• Scientific Literature