SID22408852

ID: ALA1589677

Chembl Id: CHEMBL1589677

PubChem CID: 2461136

Max Phase: Preclinical

Molecular Formula: C20H21N3O3S3

Molecular Weight: 447.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)n2)cc1

Standard InChI:  InChI=1S/C20H21N3O3S3/c1-14-4-6-15(7-5-14)17-13-28-20(21-17)22-19(24)16-8-10-23(11-9-16)29(25,26)18-3-2-12-27-18/h2-7,12-13,16H,8-11H2,1H3,(H,21,22,24)

Standard InChI Key:  KFXBEFOIUWYBHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1589677

   N-[4-(4-methylphenyl)-2-thiazolyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 447.61

Molecular Weight (Monoisotopic): 447.0745

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.92

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -2.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays