3-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-5-[(2-hydroxy-1,1-dimethyl-ethyl)amino]pyrazine-2-carboxamide

ID: ALA5083562

Chembl Id: CHEMBL5083562

PubChem CID: 155781117

Max Phase: Preclinical

Molecular Formula: C26H38N6O4S

Molecular Weight: 530.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C26H38N6O4S/c1-24(2,3)31-37(35,36)19-8-6-7-18(15-19)28-23(34)21-22(32-13-11-26(9-10-26)12-14-32)29-20(16-27-21)30-25(4,5)17-33/h6-8,15-16,31,33H,9-14,17H2,1-5H3,(H,28,34)(H,29,30)

Standard InChI Key:  SJXKRMSSYMKBKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083562

   ---

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: 530.70

Molecular Weight (Monoisotopic): 530.2675

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 136.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.01

CX Basic pKa: 3.03

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.36

References

1.  (2021)  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