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

ID: ALA5081638

Chembl Id: CHEMBL5081638

PubChem CID: 155781306

Max Phase: Preclinical

Molecular Formula: C23H30N4O3S

Molecular Weight: 442.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C23H30N4O3S/c1-22(2,3)26-31(29,30)18-7-4-6-17(16-18)25-21(28)19-8-5-13-24-20(19)27-14-11-23(9-10-23)12-15-27/h4-8,13,16,26H,9-12,14-15H2,1-3H3,(H,25,28)

Standard InChI Key:  ZTULOJLYNJFBJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5081638

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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: 442.59

Molecular Weight (Monoisotopic): 442.2039

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.01

CX Basic pKa: 5.03

CX LogP: 3.41

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.74

Np Likeness Score: -1.69

References

1.  (2021)  Pyridine derivatives as kif18a inhibitors, 

2. Tamayo NA, Bourbeau MP, Allen JR, Ashton KS, Chen JJ, Kaller MR, Nguyen TT, Nishimura N, Pettus LH, Walton M, Belmontes B, Moriguchi J, Chen K, McCarter JD, Hanestad K, Chung G, Ninniri MSS, Sun J, Poppe L, Spahr C, Hui J, Jia L, Wu T, Dahal UP, Edson KZ, Payton M..  (2022)  Targeting the Mitotic Kinesin KIF18A in Chromosomally Unstable Cancers: Hit Optimization Toward an In Vivo Chemical Probe.,  65  (6.0): [PMID:35286090] [10.1021/acs.jmedchem.1c02030]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data