ID: ALA4483364

Max Phase: Preclinical

Molecular Formula: C17H18FN3O3S

Molecular Weight: 363.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CC)c2cn[nH]c2c1

Standard InChI:  InChI=1S/C17H18FN3O3S/c1-3-10-7-17(22)14(18)8-12(10)11-5-15-13(9-19-20-15)16(6-11)21-25(23,24)4-2/h5-9,21-22H,3-4H2,1-2H3,(H,19,20)

Standard InChI Key:  JCTMSESLEAUMIV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 363.41

Molecular Weight (Monoisotopic): 363.1053

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.89

CX Basic pKa: 2.04

CX LogP: 2.62

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.33

References

1. Ritzén A, Sørensen MD, Dack KN, Greve DR, Jerre A, Carnerup MA, Rytved KA, Bagger-Bahnsen J..  (2016)  Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors.,  7  (6): [PMID:27326341] [10.1021/acsmedchemlett.6b00087]

Source

Source(1):

• Scientific Literature