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

ID: ALA4164390

PubChem CID: 145960051

Max Phase: Preclinical

Molecular Formula: C28H31ClN6O3S2

Molecular Weight: 599.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(CN3CCCC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C28H31ClN6O3S2/c1-18(2)40(36,37)25-9-5-4-8-23(25)32-26-21(29)15-30-28(34-26)33-22-11-10-19(14-24(22)38-3)27-31-20(17-39-27)16-35-12-6-7-13-35/h4-5,8-11,14-15,17-18H,6-7,12-13,16H2,1-3H3,(H2,30,32,33,34)

Standard InChI Key:  FGVMJPCJSJLWAZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4164390

   ---

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: 599.18

Molecular Weight (Monoisotopic): 598.1588

AlogP: 6.53

#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: 7.54

CX LogP: 5.68

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.95

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