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

ID: ALA5221015

Chembl Id: CHEMBL5221015

PubChem CID: 168298290

Max Phase: Preclinical

Molecular Formula: C26H41ClN6O5S

Molecular Weight: 585.17

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(C(=O)N3CCC(C(C)C)CC3)CC2)CC1

Standard InChI:  InChI=1S/C26H41ClN6O5S/c1-20(2)21-6-8-30(9-7-21)26(35)31-12-16-33(17-13-31)39(36,37)32-14-10-29(11-15-32)19-25(34)28-23-18-22(27)4-5-24(23)38-3/h4-5,18,20-21H,6-17,19H2,1-3H3,(H,28,34)

Standard InChI Key:  OUBINIAAMQHJRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5221015

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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: 585.17

Molecular Weight (Monoisotopic): 584.2548

AlogP: 2.26

#Rotatable Bonds: 7

Polar Surface Area: 105.74

Molecular Species: NEUTRAL

HBA: 6

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: 1.17

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.53

Np Likeness Score: -1.47

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