N-((2H-tetrazol-5-yl)methyl)-6-(4-(2,3-dichlorophenylsulfonamido)phenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

ID: ALA5087068

Chembl Id: CHEMBL5087068

PubChem CID: 166635960

Max Phase: Preclinical

Molecular Formula: C22H15Cl2N7O3S2

Molecular Weight: 560.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1nncs1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12

Standard InChI:  InChI=1S/C22H15Cl2N7O3S2/c23-16-2-1-3-18(20(16)24)36(33,34)31-13-6-4-12(5-7-13)17-8-14(15-9-26-30-21(15)28-17)22(32)25-10-19-29-27-11-35-19/h1-9,11,31H,10H2,(H,25,32)(H,26,28,30)

Standard InChI Key:  HFBATIKZERCDEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5087068

   ---

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: 560.45

Molecular Weight (Monoisotopic): 559.0055

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 142.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.99

CX Basic pKa: 1.55

CX LogP: 2.82

CX LogD: 2.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -2.37

References

1. Halland N, Schmidt F, Weiss T, Li Z, Czech J, Saas J, Ding-Pfennigdorff D, Dreyer MK, Strübing C, Nazare M..  (2022)  Rational Design of Highly Potent, Selective, and Bioavailable SGK1 Protein Kinase Inhibitors for the Treatment of Osteoarthritis.,  65  (2.0): [PMID:34931844] [10.1021/acs.jmedchem.1c01601]

Source

Source(1):

• Scientific Literature