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

ID: ALA5219129

Chembl Id: CHEMBL5219129

PubChem CID: 168299654

Max Phase: Preclinical

Molecular Formula: C23H36ClN5O6S2

Molecular Weight: 578.16

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)C3CCCCC3)CC2)CC1

Standard InChI:  InChI=1S/C23H36ClN5O6S2/c1-35-22-8-7-19(24)17-21(22)25-23(30)18-26-9-11-28(12-10-26)37(33,34)29-15-13-27(14-16-29)36(31,32)20-5-3-2-4-6-20/h7-8,17,20H,2-6,9-16,18H2,1H3,(H,25,30)

Standard InChI Key:  OJEVLGHLFUTQMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219129

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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: 578.16

Molecular Weight (Monoisotopic): 577.1796

AlogP: 1.43

#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: 0.78

CX LogD: 0.78

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.61

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