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

ID: ALA4159911

PubChem CID: 145959114

Max Phase: Preclinical

Molecular Formula: C26H29ClN6O4S2

Molecular Weight: 589.14

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H29ClN6O4S2/c1-16(2)39(35,36)23-7-5-4-6-21(23)31-24-19(27)14-29-26(33-24)32-20-9-8-17(12-22(20)37-3)25-30-18(15-38-25)13-28-10-11-34/h4-9,12,14-16,28,34H,10-11,13H2,1-3H3,(H2,29,31,32,33)

Standard InChI Key:  SMZUNAOJRCYIBH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4159911

   ---

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: 589.14

Molecular Weight (Monoisotopic): 588.1380

AlogP: 5.01

#Rotatable Bonds: 12

Polar Surface Area: 138.36

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.46

CX Basic pKa: 7.53

CX LogP: 4.20

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.70

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