N-(5-chloro-2-methoxy-3-pyridyl)-2-[4-[(4-methyl-1-piperidyl)sulfonyl]piperazin-1-yl]acetamide

ID: ALA5220545

Chembl Id: CHEMBL5220545

PubChem CID: 168299080

Max Phase: Preclinical

Molecular Formula: C18H28ClN5O4S

Molecular Weight: 445.97

Names and Identifiers

Canonical SMILES:  COc1ncc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1

Standard InChI:  InChI=1S/C18H28ClN5O4S/c1-14-3-5-23(6-4-14)29(26,27)24-9-7-22(8-10-24)13-17(25)21-16-11-15(19)12-20-18(16)28-2/h11-12,14H,3-10,13H2,1-2H3,(H,21,25)

Standard InChI Key:  GDMYNCDRTLRZCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220545

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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: 445.97

Molecular Weight (Monoisotopic): 445.1551

AlogP: 1.28

#Rotatable Bonds: 6

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: 4.56

CX LogP: 0.62

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -2.09

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