N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-[(4-methyl-1-piperidyl)sulfonyl]piperazin-1-yl]acetamide

ID: ALA5220721

Chembl Id: CHEMBL5220721

PubChem CID: 168298985

Max Phase: Preclinical

Molecular Formula: C20H29F3N4O4S

Molecular Weight: 478.54

Names and Identifiers

Canonical SMILES:  COc1ccc(C(F)(F)F)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1

Standard InChI:  InChI=1S/C20H29F3N4O4S/c1-15-5-7-26(8-6-15)32(29,30)27-11-9-25(10-12-27)14-19(28)24-17-13-16(20(21,22)23)3-4-18(17)31-2/h3-4,13,15H,5-12,14H2,1-2H3,(H,24,28)

Standard InChI Key:  ZJYQICVSMCOILE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220721

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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: 478.54

Molecular Weight (Monoisotopic): 478.1862

AlogP: 2.25

#Rotatable Bonds: 6

Polar Surface Area: 82.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 4.74

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -1.88

References

1. Qunies AM, Mishra NM, Spitznagel BD, Du Y, Acuña VS, David Weaver C, Emmitte KA..  (2022)  Structure-activity relationship studies in a new series of 2-amino-N-phenylacetamide inhibitors of Slack potassium channels.,  76  [PMID:36184030] [10.1016/j.bmcl.2022.129013]

Source

Source(1):

• Scientific Literature