(1-((2-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-3-methoxyphenyl)thiazol-4-yl)methyl)pyrrolidin-2-yl)methanol

ID: ALA4175040

PubChem CID: 145951288

Max Phase: Preclinical

Molecular Formula: C29H33ClN6O4S2

Molecular Weight: 629.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(CN3CCC[C@H]3CO)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C29H33ClN6O4S2/c1-18(2)42(38,39)26-9-5-4-8-24(26)33-27-22(30)14-31-29(35-27)34-23-11-10-19(13-25(23)40-3)28-32-20(17-41-28)15-36-12-6-7-21(36)16-37/h4-5,8-11,13-14,17-18,21,37H,6-7,12,15-16H2,1-3H3,(H2,31,33,34,35)/t21-/m0/s1

Standard InChI Key:  LXZLORPEEPUMNK-NRFANRHFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4175040

   ---

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: 629.21

Molecular Weight (Monoisotopic): 628.1693

AlogP: 5.89

#Rotatable Bonds: 11

Polar Surface Area: 129.57

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa: 7.39

CX LogP: 5.05

CX LogD: 4.75

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.72

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