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

ID: ALA5220422

Chembl Id: CHEMBL5220422

PubChem CID: 168298972

Max Phase: Preclinical

Molecular Formula: C22H35ClN6O6S2

Molecular Weight: 579.14

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1

Standard InChI:  InChI=1S/C22H35ClN6O6S2/c1-35-21-6-5-19(23)17-20(21)24-22(30)18-25-9-11-27(12-10-25)37(33,34)29-15-13-28(14-16-29)36(31,32)26-7-3-2-4-8-26/h5-6,17H,2-4,7-16,18H2,1H3,(H,24,30)

Standard InChI Key:  IIYRBIZMJRPMNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220422

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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: 579.14

Molecular Weight (Monoisotopic): 578.1748

AlogP: 0.50

#Rotatable Bonds: 8

Polar Surface Area: 122.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 4.74

CX LogP: -0.48

CX LogD: -0.48

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.50

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