5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-((4-methylpiperazin-1-yl)methyl)thiazol-2-yl)phenyl)pyrimidine-2,4-diamine

ID: ALA4167072

PubChem CID: 145953378

Max Phase: Preclinical

Molecular Formula: C29H34ClN7O3S2

Molecular Weight: 628.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H34ClN7O3S2/c1-19(2)42(38,39)26-8-6-5-7-24(26)33-27-22(30)16-31-29(35-27)34-23-10-9-20(15-25(23)40-4)28-32-21(18-41-28)17-37-13-11-36(3)12-14-37/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,31,33,34,35)

Standard InChI Key:  KHNKMLQHLHWWSI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 37 38  1  0
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 40 41  1  0
 39 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4167072

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 628.22

Molecular Weight (Monoisotopic): 627.1853

AlogP: 5.68

#Rotatable Bonds: 10

Polar Surface Area: 112.58

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa: 7.38

CX LogP: 5.12

CX LogD: 4.82

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.93

References

1. Wang Y, Chen S, Hu G, Wang J, Gou W, Zuo D, Gu Y, Gong P, Zhai X..  (2018)  Discovery of novel 2,4-diarylaminopyrimidine analogues as ALK and ROS1 dual inhibitors to overcome crizotinib-resistant mutants including G1202R.,  143  [PMID:29174809] [10.1016/j.ejmech.2017.11.008]

Source

Source(1):

• Scientific Literature