N-(3-(cyclopentylsulfonyl)phenyl)-2-(piperidin-1-yl)nicotinamide

ID: ALA5282512

Chembl Id: CHEMBL5282512

Max Phase: Preclinical

Molecular Formula: C22H27N3O3S

Molecular Weight: 413.54

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCCCC1

Standard InChI:  InChI=1S/C22H27N3O3S/c26-22(20-12-7-13-23-21(20)25-14-4-1-5-15-25)24-17-8-6-11-19(16-17)29(27,28)18-9-2-3-10-18/h6-8,11-13,16,18H,1-5,9-10,14-15H2,(H,24,26)

Standard InChI Key:  PGNDBHSSJBNDJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282512

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.54

Molecular Weight (Monoisotopic): 413.1773

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.80

Np Likeness Score: -1.86

References

1. 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(1):

• Scientific Literature