N-(2-(2-(4-chloro-2,5-dimethoxyphenylamino)-5-(trifluoromethyl)pyrimidin-4-yl)isoindolin-4-yl)-N-methylmethanesulfonamide

ID: ALA4531245

PubChem CID: 155546111

Max Phase: Preclinical

Molecular Formula: C23H23ClF3N5O4S

Molecular Weight: 557.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ncc(C(F)(F)F)c(N3Cc4cccc(N(C)S(C)(=O)=O)c4C3)n2)c(OC)cc1Cl

Standard InChI:  InChI=1S/C23H23ClF3N5O4S/c1-31(37(4,33)34)18-7-5-6-13-11-32(12-14(13)18)21-15(23(25,26)27)10-28-22(30-21)29-17-9-19(35-2)16(24)8-20(17)36-3/h5-10H,11-12H2,1-4H3,(H,28,29,30)

Standard InChI Key:  OZJUQZXGEMVFBZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 30 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531245

   ---

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: 557.98

Molecular Weight (Monoisotopic): 557.1111

AlogP: 4.83

#Rotatable Bonds: 7

Polar Surface Area: 96.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.17

CX Basic pKa: 3.45

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.45

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