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

ID: ALA5219828

Chembl Id: CHEMBL5219828

PubChem CID: 168298604

Max Phase: Preclinical

Molecular Formula: C21H33ClN6O7S2

Molecular Weight: 581.12

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1

Standard InChI:  InChI=1S/C21H33ClN6O7S2/c1-34-20-3-2-18(22)16-19(20)23-21(29)17-24-4-6-25(7-5-24)36(30,31)26-8-10-27(11-9-26)37(32,33)28-12-14-35-15-13-28/h2-3,16H,4-15,17H2,1H3,(H,23,29)

Standard InChI Key:  OWTVPBCCPCKKKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219828

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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: 581.12

Molecular Weight (Monoisotopic): 580.1541

AlogP: -0.66

#Rotatable Bonds: 8

Polar Surface Area: 132.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 4.74

CX LogP: -1.55

CX LogD: -1.55

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.60

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