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

ID: ALA5221076

Chembl Id: CHEMBL5221076

PubChem CID: 168298993

Max Phase: Preclinical

Molecular Formula: C20H31ClN4O4S

Molecular Weight: 459.01

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)C[C@H]1C

Standard InChI:  InChI=1S/C20H31ClN4O4S/c1-15-6-8-24(9-7-15)30(27,28)25-11-10-23(16(2)13-25)14-20(26)22-18-12-17(21)4-5-19(18)29-3/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,22,26)/t16-/m1/s1

Standard InChI Key:  FRYJNJTUMJQBEB-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA5221076

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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: 459.01

Molecular Weight (Monoisotopic): 458.1755

AlogP: 2.27

#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: 11.84

CX Basic pKa: 4.93

CX LogP: 1.66

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -1.82

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