(S)-N-(6,7-Dihydro-[1,4]dioxino[2',3':4,5]benzo[1,2-d]thiazol-2-yl)-1-(methylsulfonyl)-piperidine-2-carboxamide

ID: ALA4745232

Chembl Id: CHEMBL4745232

Cas Number: 1175940-86-9

PubChem CID: 25881665

Max Phase: Preclinical

Molecular Formula: C16H19N3O5S2

Molecular Weight: 397.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3c(cc2s1)OCCO3

Standard InChI:  InChI=1S/C16H19N3O5S2/c1-26(21,22)19-5-3-2-4-11(19)15(20)18-16-17-10-8-12-13(9-14(10)25-16)24-7-6-23-12/h8-9,11H,2-7H2,1H3,(H,17,18,20)/t11-/m0/s1

Standard InChI Key:  XLSQVBRMGFLMGL-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA4745232

   (2S)-N-(6,7-Dihydro[1,4]dioxino[2,3-f]benzothiazol-2-yl)-1-(methylsulfonyl)-2-piperidinecarboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.48

Molecular Weight (Monoisotopic): 397.0766

AlogP: 1.82

#Rotatable Bonds: 3

Polar Surface Area: 97.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 0.08

CX LogP: 1.22

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -2.27

References

1. Schüß C,Vu O,Schubert M,Du Y,Mishra NM,Tough IR,Stichel J,Weaver CD,Emmitte KA,Cox HM,Meiler J,Beck-Sickinger AG.  (2021)  Highly Selective Y Receptor Antagonist Binds in an Allosteric Binding Pocket.,  64  (5.0): [PMID:33595306] [10.1021/acs.jmedchem.0c02000]

Source

Source(1):

• Scientific Literature