N-(3-(N-tert-butylsulfamoyl)phenyl)-4-(methylsulfonamido)-2-(6-azaspiro[2.5]octan-6-yl)benzamide

ID: ALA4743666

Chembl Id: CHEMBL4743666

PubChem CID: 155780983

Max Phase: Preclinical

Molecular Formula: C25H34N4O5S2

Molecular Weight: 534.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C25H34N4O5S2/c1-24(2,3)28-36(33,34)20-7-5-6-18(16-20)26-23(30)21-9-8-19(27-35(4,31)32)17-22(21)29-14-12-25(10-11-25)13-15-29/h5-9,16-17,27-28H,10-15H2,1-4H3,(H,26,30)

Standard InChI Key:  BSVSZERUDCKTME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743666

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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: 534.70

Molecular Weight (Monoisotopic): 534.1971

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 124.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.71

CX Basic pKa: 4.17

CX LogP: 2.40

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.58

References

1. Sabnis RW..  (2021)  Novel Amide Compounds as KIF18A Inhibitors for Treating Cancer.,  12  (5.0): [PMID:34055211] [10.1021/acsmedchemlett.1c00206]

2.  (2021)  Kif18a inhibitors, 

3. 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