(2S)-N-(5-chloro-2-methoxy-phenyl)-2-[4-[[4-(trifluoromethyl)-1-piperidyl]sulfonyl]piperazin-1-yl]propanamide

ID: ALA5219802

Chembl Id: CHEMBL5219802

PubChem CID: 168298218

Max Phase: Preclinical

Molecular Formula: C20H28ClF3N4O4S

Molecular Weight: 512.98

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)CC1

Standard InChI:  InChI=1S/C20H28ClF3N4O4S/c1-14(19(29)25-17-13-16(21)3-4-18(17)32-2)26-9-11-28(12-10-26)33(30,31)27-7-5-15(6-8-27)20(22,23)24/h3-4,13-15H,5-12H2,1-2H3,(H,25,29)/t14-/m0/s1

Standard InChI Key:  RVKJSFXEARCUFG-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5219802

   ---

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: 512.98

Molecular Weight (Monoisotopic): 512.1472

AlogP: 2.81

#Rotatable Bonds: 6

Polar Surface Area: 82.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 4.95

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.73

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