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

ID: ALA4159161

PubChem CID: 145958592

Max Phase: Preclinical

Molecular Formula: C30H35ClN6O3S2

Molecular Weight: 627.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(CN3CCC(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C30H35ClN6O3S2/c1-19(2)42(38,39)27-8-6-5-7-25(27)34-28-23(31)16-32-30(36-28)35-24-10-9-21(15-26(24)40-4)29-33-22(18-41-29)17-37-13-11-20(3)12-14-37/h5-10,15-16,18-20H,11-14,17H2,1-4H3,(H2,32,34,35,36)

Standard InChI Key:  IROGUEMYXINLOZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4159161

   ---

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: 627.24

Molecular Weight (Monoisotopic): 626.1901

AlogP: 7.16

#Rotatable Bonds: 10

Polar Surface Area: 109.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa: 7.59

CX LogP: 6.41

CX LogD: 6.01

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -1.89

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