6-(tert-butylsulfonyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine

ID: ALA4293287

Chembl Id: CHEMBL4293287

Cas Number: 1398053-50-3

PubChem CID: 60194465

Max Phase: Preclinical

Molecular Formula: C19H24N4O3S

Molecular Weight: 388.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C

Standard InChI:  InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)

Standard InChI Key:  LHPFRDAGGDMRMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4293287

   RIP2 Kinase Inhibitor 3

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: 388.49

Molecular Weight (Monoisotopic): 388.1569

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.90

CX LogP: 3.38

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.10

References

1. Haile PA, Casillas LN, Bury MJ, Mehlmann JF, Singhaus R, Charnley AK, Hughes TV, DeMartino MP, Wang GZ, Romano JJ, Dong X, Plotnikov NV, Lakdawala AS, Convery MA, Votta BJ, Lipshutz DB, Desai BM, Swift B, Capriotti CA, Berger SB, Mahajan MK, Reilly MA, Rivera EJ, Sun HH, Nagilla R, LePage C, Ouellette MT, Totoritis RD, Donovan BT, Brown BS, Chaudhary KW, Gough PJ, Bertin J, Marquis RW..  (2018)  Identification of Quinoline-Based RIP2 Kinase Inhibitors with an Improved Therapeutic Index to the hERG Ion Channel.,  9  (10): [PMID:30344914] [10.1021/acsmedchemlett.8b00344]

Source

Source(1):

• Scientific Literature