2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-(cyclobutylamino)pyridine-3-carboxamide

ID: ALA5094904

Chembl Id: CHEMBL5094904

PubChem CID: 155781233

Max Phase: Preclinical

Molecular Formula: C27H37N5O3S

Molecular Weight: 511.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3CCC3)nc2N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C27H37N5O3S/c1-26(2,3)31-36(34,35)21-9-5-8-20(18-21)29-25(33)22-10-11-23(28-19-6-4-7-19)30-24(22)32-16-14-27(12-13-27)15-17-32/h5,8-11,18-19,31H,4,6-7,12-17H2,1-3H3,(H,28,30)(H,29,33)

Standard InChI Key:  XHGMMQBMBCVYMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094904

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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: 511.69

Molecular Weight (Monoisotopic): 511.2617

AlogP: 4.76

#Rotatable Bonds: 7

Polar Surface Area: 103.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.01

CX Basic pKa: 6.61

CX LogP: 4.38

CX LogD: 4.32

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.51

References

1.  (2021)  Pyridine derivatives as kif18a inhibitors, 

Source

Source(1):

• Patent Bioactivity Data