(3aS,6aR)-N-(5-chloro-2-methoxy-phenyl)-5-[(4-methyl-1-piperidyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide

ID: ALA5219704

Chembl Id: CHEMBL5219704

PubChem CID: 168298707

Max Phase: Preclinical

Molecular Formula: C20H29ClN4O4S

Molecular Weight: 457.00

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)N1C[C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@@H]2C1

Standard InChI:  InChI=1S/C20H29ClN4O4S/c1-14-5-7-24(8-6-14)30(27,28)25-12-15-10-23(11-16(15)13-25)20(26)22-18-9-17(21)3-4-19(18)29-2/h3-4,9,14-16H,5-8,10-13H2,1-2H3,(H,22,26)/t15-,16+

Standard InChI Key:  JCZVRBOKIPGYHA-IYBDPMFKSA-N

Alternative Forms

1. Parent:

   

   ALA5219704

   ---

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: 457.00

Molecular Weight (Monoisotopic): 456.1598

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 82.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.75

Np Likeness Score: -1.53

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