3-(4-(methylsulfonyl)phenylamino)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

ID: ALA3782012

Chembl Id: CHEMBL3782012

PubChem CID: 127030133

Max Phase: Preclinical

Molecular Formula: C16H20N4O4S

Molecular Weight: 364.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(Nc2nn(C3CCOCC3)cc2C(N)=O)cc1

Standard InChI:  InChI=1S/C16H20N4O4S/c1-25(22,23)13-4-2-11(3-5-13)18-16-14(15(17)21)10-20(19-16)12-6-8-24-9-7-12/h2-5,10,12H,6-9H2,1H3,(H2,17,21)(H,18,19)

Standard InChI Key:  GUZHLPAZMODXTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3782012

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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: 364.43

Molecular Weight (Monoisotopic): 364.1205

AlogP: 1.48

#Rotatable Bonds: 5

Polar Surface Area: 116.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.24

CX Basic pKa: 1.96

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.42

References

1. Simov V, Deshmukh SV, Dinsmore CJ, Elwood F, Fernandez RB, Garcia Y, Gibeau C, Gunaydin H, Jung J, Katz JD, Kraybill B, Lapointe B, Patel SB, Siu T, Su H, Young JR..  (2016)  Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors.,  26  (7): [PMID:26927423] [10.1016/j.bmcl.2016.02.035]

Source

Source(1):

• Scientific Literature