N-(5-chloro-2-methoxy-phenyl)-2-[4-[4-(p-tolylsulfonyl)piperazin-1-yl]sulfonylpiperazin-1-yl]acetamide

ID: ALA5220619

Chembl Id: CHEMBL5220619

PubChem CID: 168298049

Max Phase: Preclinical

Molecular Formula: C24H32ClN5O6S2

Molecular Weight: 586.14

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1

Standard InChI:  InChI=1S/C24H32ClN5O6S2/c1-19-3-6-21(7-4-19)37(32,33)28-13-15-30(16-14-28)38(34,35)29-11-9-27(10-12-29)18-24(31)26-22-17-20(25)5-8-23(22)36-2/h3-8,17H,9-16,18H2,1-2H3,(H,26,31)

Standard InChI Key:  HORPFZIRZNDHDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220619

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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: 586.14

Molecular Weight (Monoisotopic): 585.1483

AlogP: 1.46

#Rotatable Bonds: 8

Polar Surface Area: 119.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 4.74

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.85

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