N-(2-(2-(4-(4-acetylpiperazin-1-yl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-yl)isoindolin-4-yl)-N-methylmethanesulfonamide

ID: ALA4476226

PubChem CID: 155538441

Max Phase: Preclinical

Molecular Formula: C27H30F3N7O3S

Molecular Weight: 589.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N4Cc5cccc(N(C)S(C)(=O)=O)c5C4)n3)cc2)CC1

Standard InChI:  InChI=1S/C27H30F3N7O3S/c1-18(38)35-11-13-36(14-12-35)21-9-7-20(8-10-21)32-26-31-15-23(27(28,29)30)25(33-26)37-16-19-5-4-6-24(22(19)17-37)34(2)41(3,39)40/h4-10,15H,11-14,16-17H2,1-3H3,(H,31,32,33)

Standard InChI Key:  OIXHMSMLJCOUJT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476226

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 589.64

Molecular Weight (Monoisotopic): 589.2083

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.46

Np Likeness Score: -1.53

References

1. Choi MJ, Roh EJ, Hur W, Lee SH, Sim T, Oh CH, Lee SH, Kim JS, Yoo KH..  (2018)  Design, synthesis, and biological evaluation of novel aminopyrimidinylisoindolines as AXL kinase inhibitors.,  28  (23-24): [PMID:30340900] [10.1016/j.bmcl.2018.10.013]

Source

Source(1):

• Scientific Literature